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CHEMSTAR-ZINC03141995

 MMsINC code: MMs01083828
Type: Neutral
Formula: C25H29N5O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C
InChI:   InChI=1/C25H29N5O2/c1-28-12-11-19-24(18-7-3-4-8-20(18)26-25(19)28)27-23(31)17-29-13-15-30(16-14-29)21-9-5-6-10-22(21)32-2/h3-10H,11-17H2,1-2H3,(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.54 g/mol  logS: -4.41691  SlogP: 2.99637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893498  Sterimol/B1: 2.39295  Sterimol/B2: 2.67816  Sterimol/B3: 5.93563
  Sterimol/B4: 8.94873  Sterimol/L: 17.6236 
 
 Surface and Volume Properties
  Accessible surface: 740.229  Positive charged surface: 564.012  Negative charged surface: 172.328  Volume: 422.875
  Hydrophobic surface: 650.627  Hydrophilic surface: 89.602
 
 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


MMs01083829
CHEMSTAR-ZINC03141995