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ASINEX-ZINC01358407

 MMsINC code: MMs00245191
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-14-10-15(2)12-17(11-14)22-21(26)25-9-5-6-16(13-25)20-23-18-7-3-4-8-19(18)24-20/h3-4,7-8,10-12,16H,5-6,9,13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.77787  SlogP: 4.59124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393787  Sterimol/B1: 1.969  Sterimol/B2: 3.41846  Sterimol/B3: 4.44972
  Sterimol/B4: 8.93065  Sterimol/L: 19.6884 
 
 Surface and Volume Properties
  Accessible surface: 635.833  Positive charged surface: 418.013  Negative charged surface: 217.821  Volume: 348.625
  Hydrophobic surface: 567.789  Hydrophilic surface: 68.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.