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COMGENEX-ZINC00698825

 MMsINC code: MMs01125079
Type: Neutral
Formula: C20H22N4O4
SMILES:   o1cc(cc1)C(=O)NCCC(=O)N1CCC(N2c3c(NC2=O)cccc3)CC1
InChI:   InChI=1/C20H22N4O4/c25-18(5-9-21-19(26)14-8-12-28-13-14)23-10-6-15(7-11-23)24-17-4-2-1-3-16(17)22-20(24)27/h1-4,8,12-13,15H,5-7,9-11H2,(H,21,26)(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -3.54056  SlogP: 2.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469431  Sterimol/B1: 3.10278  Sterimol/B2: 3.29976  Sterimol/B3: 4.70931
  Sterimol/B4: 5.5811  Sterimol/L: 21.8074 
 
 Surface and Volume Properties
  Accessible surface: 654.509  Positive charged surface: 391.565  Negative charged surface: 262.943  Volume: 356.125
  Hydrophobic surface: 498.984  Hydrophilic surface: 155.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.