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CHEMDIV-ZINC06817539

 MMsINC code: MMs01041048
Type: Neutral
Formula: C25H28N4O2
SMILES:   O1Cc2c(n(nc2C(=O)Nc2ccc(cc2)CN2CCC(CC2)C)C)-c2c1cccc2
InChI:   InChI=1/C25H28N4O2/c1-17-11-13-29(14-12-17)15-18-7-9-19(10-8-18)26-25(30)23-21-16-31-22-6-4-3-5-20(22)24(21)28(2)27-23/h3-10,17H,11-16H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.54662  SlogP: 5.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317148  Sterimol/B1: 2.42415  Sterimol/B2: 3.72719  Sterimol/B3: 5.69908
  Sterimol/B4: 5.87085  Sterimol/L: 22.6379 
 
 Surface and Volume Properties
  Accessible surface: 724.123  Positive charged surface: 518.904  Negative charged surface: 205.219  Volume: 412.375
  Hydrophobic surface: 604.143  Hydrophilic surface: 119.98
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01041049
CHEMDIV-ZINC06817539