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IBS-ZINC04026529

 MMsINC code: MMs01874999
Type: Neutral
Formula: C19H24N2O
SMILES:   O(C)c1cc2c3CCN4C(C5C(CCCC5)C4)c3[nH]c2cc1
InChI:   InChI=1/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3/t12-,14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.81772  SlogP: 3.99117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895871  Sterimol/B1: 3.02654  Sterimol/B2: 4.20176  Sterimol/B3: 4.2763
  Sterimol/B4: 5.36246  Sterimol/L: 15.5849 
 
 Surface and Volume Properties
  Accessible surface: 524.844  Positive charged surface: 421.565  Negative charged surface: 96.8716  Volume: 298.875
  Hydrophobic surface: 498.861  Hydrophilic surface: 25.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01875000
IBS-ZINC04026529