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COMGENEX-ZINC04420945

 MMsINC code: MMs01138174
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CCCC)ccc1N1CCCCC1
InChI:   InChI=1/C23H30N4O2/c1-2-3-9-22(28)26-19-10-11-21(27-13-5-4-6-14-27)20(15-19)23(29)25-17-18-8-7-12-24-16-18/h7-8,10-12,15-16H,2-6,9,13-14,17H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.16399  SlogP: 4.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615574  Sterimol/B1: 3.24867  Sterimol/B2: 4.04816  Sterimol/B3: 4.54573
  Sterimol/B4: 8.96122  Sterimol/L: 18.778 
 
 Surface and Volume Properties
  Accessible surface: 729.77  Positive charged surface: 559.457  Negative charged surface: 170.313  Volume: 402.125
  Hydrophobic surface: 612.415  Hydrophilic surface: 117.355
 
 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.