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COMGENEX-ZINC00700126

 MMsINC code: MMs01125246
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NC1CCCCC1)c1nccnc1
InChI:   InChI=1/C22H28N4O2/c27-21(25-19-9-5-2-6-10-19)12-16-26(15-11-18-7-3-1-4-8-18)22(28)20-17-23-13-14-24-20/h1,3-4,7-8,13-14,17,19H,2,5-6,9-12,15-16H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -2.41666  SlogP: 3.00047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362463  Sterimol/B1: 2.98228  Sterimol/B2: 3.03179  Sterimol/B3: 3.54067
  Sterimol/B4: 10.4623  Sterimol/L: 18.4401 
 
 Surface and Volume Properties
  Accessible surface: 683.057  Positive charged surface: 497.602  Negative charged surface: 185.455  Volume: 383.5
  Hydrophobic surface: 601.607  Hydrophilic surface: 81.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.