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ENAMINE-ZINC06053265
MMsINC code: MMs01652151
Type:
Neutral
Formula:
C
2
2
H
2
5
N
3
O
5
SMILES:
O(CCC)c1cc(O)c(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1
InChI:
InChI=1/C22H25N3O5/c1-4-11-30-16-9-10-17(18(26)12-16)20-19(13(2)23-22(28)25-20)21(27)24-14-5-7-15(29-3)8-6-14/h5-10,12,20,26H,4,11H2,1-3H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=68.304 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 411.458 g/mol
logS: -4.37361
SlogP: 3.5517
Reactive groups: 0
Topological Properties
Globularity: 0.160627
Sterimol/B1: 3.23684
Sterimol/B2: 3.95254
Sterimol/B3: 5.92426
Sterimol/B4: 10.4822
Sterimol/L: 15.8948
Surface and Volume Properties
Accessible surface: 682.652
Positive charged surface: 461.083
Negative charged surface: 221.569
Volume: 388.375
Hydrophobic surface: 493.686
Hydrophilic surface: 188.966
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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
: no related molecules available.