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PUBCHEM-ZINC00627604
MMsINC code: MMs02715607
Type:
Neutral
Formula:
C
2
2
H
2
2
N
2
O
4
SMILES:
OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChI:
InChI=1/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=73.503 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.428 g/mol
logS: -3.4283
SlogP: 3.4885
Reactive groups: 0
Topological Properties
Globularity: 0.0906894
Sterimol/B1: 3.25764
Sterimol/B2: 4.62506
Sterimol/B3: 4.74208
Sterimol/B4: 7.54709
Sterimol/L: 18.3026
Surface and Volume Properties
Accessible surface: 656.091
Positive charged surface: 396.256
Negative charged surface: 259.834
Volume: 361.5
Hydrophobic surface: 498.248
Hydrophilic surface: 157.843
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
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
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Ions/Tautomers related molecules
MMs02715608
PUBCHEM-ZINC00627604