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CHEMDIV-ZINC04057404

 MMsINC code: MMs00924470
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(Nc1ccc(cc1)C#N)NCCCn1c2cc(C)c(cc2nc1C)C
InChI:   InChI=1/C21H23N5O/c1-14-11-19-20(12-15(14)2)26(16(3)24-19)10-4-9-23-21(27)25-18-7-5-17(13-22)6-8-18/h5-8,11-12H,4,9-10H2,1-3H3,(H2,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.02907  SlogP: 4.31144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328374  Sterimol/B1: 2.76214  Sterimol/B2: 3.35048  Sterimol/B3: 3.83776
  Sterimol/B4: 7.97609  Sterimol/L: 22.1653 
 
 Surface and Volume Properties
  Accessible surface: 675.11  Positive charged surface: 416.747  Negative charged surface: 258.363  Volume: 362.875
  Hydrophobic surface: 505.492  Hydrophilic surface: 169.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.