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COMGENEX-ZINC06677667

 MMsINC code: MMs01180162
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N(Cc1ncccc1)C1CCC(CC1)c1ccccc1)c1n(cnc1)C
InChI:   InChI=1/C23H26N4O/c1-26-17-24-15-22(26)23(28)27(16-20-9-5-6-14-25-20)21-12-10-19(11-13-21)18-7-3-2-4-8-18/h2-9,14-15,17,19,21H,10-13,16H2,1H3/t19-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -3.71215  SlogP: 4.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176877  Sterimol/B1: 2.78213  Sterimol/B2: 3.17189  Sterimol/B3: 5.42555
  Sterimol/B4: 7.33652  Sterimol/L: 16.0327 
 
 Surface and Volume Properties
  Accessible surface: 601.875  Positive charged surface: 412.718  Negative charged surface: 189.157  Volume: 375.5
  Hydrophobic surface: 540.64  Hydrophilic surface: 61.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.