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CHEMBRIDGE-ZINC04745608

 MMsINC code: MMs00782597
Type: Tautomer
Formula: C20H32N2
SMILES:   N(Cc1ccccc1)(C)C1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2/c1-17-7-6-10-20(15-17)22-13-11-19(12-14-22)21(2)16-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,6-7,10-16H2,1-2H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.69296  SlogP: 4.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628587  Sterimol/B1: 2.59359  Sterimol/B2: 2.98807  Sterimol/B3: 4.55899
  Sterimol/B4: 4.93466  Sterimol/L: 18.4118 
 
 Surface and Volume Properties
  Accessible surface: 575.24  Positive charged surface: 437.994  Negative charged surface: 137.246  Volume: 334.625
  Hydrophobic surface: 548.821  Hydrophilic surface: 26.419
 
 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:


MMs00782596
CHEMBRIDGE-ZINC04745608