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AURORAFEINCHEMIE-ZINC06780175

 MMsINC code: MMs00481889
Type: Ionized
Formula: C20H25N2O+
SMILES:   O=C(N1CC(Cc2ccc(cc2)C)C([NH3+])CC1)c1ccccc1
InChI:   InChI=1/C20H24N2O/c1-15-7-9-16(10-8-15)13-18-14-22(12-11-19(18)21)20(23)17-5-3-2-4-6-17/h2-10,18-19H,11-14,21H2,1H3/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -3.82222  SlogP: 2.31029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104684  Sterimol/B1: 2.16589  Sterimol/B2: 3.61534  Sterimol/B3: 3.69849
  Sterimol/B4: 8.35056  Sterimol/L: 16.8039 
 
 Surface and Volume Properties
  Accessible surface: 589.895  Positive charged surface: 391.173  Negative charged surface: 198.722  Volume: 329.125
  Hydrophobic surface: 505.671  Hydrophilic surface: 84.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00481888
AURORAFEINCHEMIE-ZINC06780175