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PUBCHEM-ZINC05392916

 MMsINC code: MMs03256065
Type: Neutral
Formula: C19H24N2
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2)CC=C
InChI:   InChI=1/C19H24N2/c1-4-8-21-12-14-10-18-16(9-13(2)11-20(18)3)15-6-5-7-17(21)19(14)15/h4-7,12-13,16,18H,1,8-11H2,2-3H3/t13-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -2.81052  SlogP: 4.07357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771117  Sterimol/B1: 2.39191  Sterimol/B2: 4.32604  Sterimol/B3: 4.87367
  Sterimol/B4: 5.60011  Sterimol/L: 14.8051 
 
 Surface and Volume Properties
  Accessible surface: 517.923  Positive charged surface: 374.82  Negative charged surface: 139.022  Volume: 302.625
  Hydrophobic surface: 429.047  Hydrophilic surface: 88.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03256066
PUBCHEM-ZINC05392916