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IBS-ZINC05150501

 MMsINC code: MMs01924679
Type: Neutral
Formula: C21H31N3O
SMILES:   OC12C(CCCC1)C(N(CC2)CC#N)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H31N3O/c1-3-23(4-2)18-10-8-17(9-11-18)20-19-7-5-6-12-21(19,25)13-15-24(20)16-14-22/h8-11,19-20,25H,3-7,12-13,15-16H2,1-2H3/t19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.7093  SlogP: 3.81998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151078  Sterimol/B1: 2.39796  Sterimol/B2: 3.52843  Sterimol/B3: 4.44136
  Sterimol/B4: 10.1577  Sterimol/L: 13.2379 
 
 Surface and Volume Properties
  Accessible surface: 585.635  Positive charged surface: 438.263  Negative charged surface: 147.373  Volume: 354.125
  Hydrophobic surface: 423.452  Hydrophilic surface: 162.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01924680
IBS-ZINC05150501