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ENAMINE-ZINC02632638

 MMsINC code: MMs01263320
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)c1c2c(nc3c1cccc3)CCN(C2)CC
InChI:   InChI=1/C23H24N4O2/c1-3-27-13-12-21-19(14-27)22(18-6-4-5-7-20(18)26-21)23(29)25-17-10-8-16(9-11-17)24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.68831  SlogP: 4.08987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399068  Sterimol/B1: 2.43919  Sterimol/B2: 3.17964  Sterimol/B3: 3.73044
  Sterimol/B4: 12.0536  Sterimol/L: 17.2867 
 
 Surface and Volume Properties
  Accessible surface: 672.433  Positive charged surface: 433.312  Negative charged surface: 233.941  Volume: 376.625
  Hydrophobic surface: 545.988  Hydrophilic surface: 126.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01263321
ENAMINE-ZINC02632638