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CHEMBRIDGE-ZINC00452984

 MMsINC code: MMs00619367
Type: Neutral
Formula: C20H32N2O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2O/c1-3-23-20-9-7-18(8-10-20)16-21-11-13-22(14-12-21)19-6-4-5-17(2)15-19/h7-10,17,19H,3-6,11-16H2,1-2H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.489 g/mol  logS: -3.66701  SlogP: 4.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590298  Sterimol/B1: 2.6208  Sterimol/B2: 2.82968  Sterimol/B3: 4.42603
  Sterimol/B4: 6.84941  Sterimol/L: 18.7033 
 
 Surface and Volume Properties
  Accessible surface: 615.081  Positive charged surface: 480.68  Negative charged surface: 134.402  Volume: 345.25
  Hydrophobic surface: 558.527  Hydrophilic surface: 56.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00619368
CHEMBRIDGE-ZINC00452984