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COMGENEX-ZINC04457731

 MMsINC code: MMs01140213
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)Nc1cc(C)c(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2/c1-15-7-6-8-18(13-15)21-25-22(29-26-21)20-9-4-5-12-27(20)23(28)24-19-11-10-16(2)17(3)14-19/h6-8,10-11,13-14,20H,4-5,9,12H2,1-3H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -7.06486  SlogP: 5.51646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852334  Sterimol/B1: 2.50973  Sterimol/B2: 4.15753  Sterimol/B3: 5.56022
  Sterimol/B4: 10.332  Sterimol/L: 16.3608 
 
 Surface and Volume Properties
  Accessible surface: 691  Positive charged surface: 444.504  Negative charged surface: 246.497  Volume: 388.5
  Hydrophobic surface: 631.764  Hydrophilic surface: 59.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.