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CHEMBRIDGE-ZINC01229313

 MMsINC code: MMs00691845
Type: Neutral
Formula: C23H36N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C23H36N2/c1-23(2,3)21-11-13-22(14-12-21)25-18-16-24(17-19-25)15-7-10-20-8-5-4-6-9-20/h4-10,21-22H,11-19H2,1-3H3/b10-7+/t21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.555 g/mol  logS: -5.3409  SlogP: 4.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379061  Sterimol/B1: 2.91154  Sterimol/B2: 3.08385  Sterimol/B3: 4.43276
  Sterimol/B4: 6.47318  Sterimol/L: 20.7359 
 
 Surface and Volume Properties
  Accessible surface: 659.271  Positive charged surface: 475.255  Negative charged surface: 184.017  Volume: 381
  Hydrophobic surface: 588.594  Hydrophilic surface: 70.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00691846
CHEMBRIDGE-ZINC01229313