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ASINEX-ZINC04887875

 MMsINC code: MMs00394638
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC=C)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C20H29N3O/c1-4-8-23-18-6-5-7-19(23)13-17(12-18)22-20(24)21-16-10-14(2)9-15(3)11-16/h4,9-11,17-19H,1,5-8,12-13H2,2-3H3,(H2,21,22,24)/t17-,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.07668  SlogP: 3.99644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667861  Sterimol/B1: 2.45253  Sterimol/B2: 3.29548  Sterimol/B3: 4.46174
  Sterimol/B4: 6.84436  Sterimol/L: 17.9212 
 
 Surface and Volume Properties
  Accessible surface: 623.154  Positive charged surface: 433.798  Negative charged surface: 189.356  Volume: 344.875
  Hydrophobic surface: 509.748  Hydrophilic surface: 113.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394639
ASINEX-ZINC04887875