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AURORAFEINCHEMIE-ZINC06780171

 MMsINC code: MMs00481880
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(N1CC(CCC)C(N)CC1)c1ccccc1
InChI:   InChI=1/C15H22N2O/c1-2-6-13-11-17(10-9-14(13)16)15(18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,16H2,1H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.90097  SlogP: 2.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728214  Sterimol/B1: 2.71294  Sterimol/B2: 2.78516  Sterimol/B3: 3.77095
  Sterimol/B4: 6.15201  Sterimol/L: 15.2776 
 
 Surface and Volume Properties
  Accessible surface: 492.837  Positive charged surface: 337.33  Negative charged surface: 155.507  Volume: 257.875
  Hydrophobic surface: 396.262  Hydrophilic surface: 96.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00481881
AURORAFEINCHEMIE-ZINC06780171