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CHEMBRIDGE-ZINC04553808

 MMsINC code: MMs00771532
Type: Tautomer
Formula: C21H34N2
SMILES:   N(Cc1ccccc1)(CC)C1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C21H34N2/c1-3-22(17-19-9-5-4-6-10-19)20-12-14-23(15-13-20)21-11-7-8-18(2)16-21/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.517 g/mol  logS: -4.02017  SlogP: 4.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833651  Sterimol/B1: 2.22022  Sterimol/B2: 2.34884  Sterimol/B3: 5.60378
  Sterimol/B4: 7.25582  Sterimol/L: 17.8048 
 
 Surface and Volume Properties
  Accessible surface: 617.161  Positive charged surface: 460.086  Negative charged surface: 157.075  Volume: 354.625
  Hydrophobic surface: 569.437  Hydrophilic surface: 47.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00771531
CHEMBRIDGE-ZINC04553808