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CHEMBRIDGE-ZINC04817295

 MMsINC code: MMs00790746
Type: Neutral
Formula: C23H28N4O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCCN(CC)CC
InChI:   InChI=1/C23H28N4O/c1-4-25(5-2)15-8-16-26-22(18-11-13-19(28-3)14-12-18)17-27-21-10-7-6-9-20(21)24-23(26)27/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.28706  SlogP: 4.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876236  Sterimol/B1: 2.35179  Sterimol/B2: 2.70062  Sterimol/B3: 4.99553
  Sterimol/B4: 12.1247  Sterimol/L: 16.383 
 
 Surface and Volume Properties
  Accessible surface: 695.791  Positive charged surface: 479.454  Negative charged surface: 216.337  Volume: 390.75
  Hydrophobic surface: 605.09  Hydrophilic surface: 90.701
 
 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


MMs00790747
CHEMBRIDGE-ZINC04817295