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PUBCHEM-ZINC04410770
MMsINC code: MMs03119898
Type:
Neutral
Formula:
C
2
4
H
2
3
N
3
O
4
SMILES:
O1c2cc(ccc2OC1)C1C2=C(N=C(C)C1C(=O)Nc1nc(ccc1)C)CCCC2=O
InChI:
InChI=1/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,21-22H,4,6-7,12H2,1-2H3,(H,25,27,29)/t21-,22+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=90.5615 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 417.465 g/mol
logS: -3.97807
SlogP: 3.93882
Reactive groups: 1
Topological Properties
Globularity: 0.189045
Sterimol/B1: 2.15467
Sterimol/B2: 5.53148
Sterimol/B3: 5.78618
Sterimol/B4: 7.37843
Sterimol/L: 17.5511
Surface and Volume Properties
Accessible surface: 678.342
Positive charged surface: 449.722
Negative charged surface: 228.619
Volume: 387
Hydrophobic surface: 553.494
Hydrophilic surface: 124.848
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs03119899
PUBCHEM-ZINC04410770
MMs03119900
PUBCHEM-ZINC04410770
MMs03119901
PUBCHEM-ZINC04410770