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CHEMBRIDGE-ZINC01166992

 MMsINC code: MMs00678179
Type: Neutral
Formula: C23H36N2
SMILES:   N1(CC(CCC1)C)C1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C23H36N2/c1-19-6-5-15-25(18-19)23-13-16-24(17-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-8,19,21-23H,5-6,9-18H2,1H3/t19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.555 g/mol  logS: -3.86792  SlogP: 4.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376362  Sterimol/B1: 2.29556  Sterimol/B2: 3.41056  Sterimol/B3: 4.16061
  Sterimol/B4: 6.56458  Sterimol/L: 20.3426 
 
 Surface and Volume Properties
  Accessible surface: 645.943  Positive charged surface: 497.455  Negative charged surface: 148.488  Volume: 378.25
  Hydrophobic surface: 623.311  Hydrophilic surface: 22.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00678180
CHEMBRIDGE-ZINC01166992