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ASINEX-ZINC04724648

 MMsINC code: MMs00365974
Type: Ionized
Formula: C18H29N2O+
SMILES:   O=C(Nc1cc(cc(c1)C)C)CC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2O/c1-13-7-14(2)10-17(9-13)19-18(21)5-6-20-11-15(3)8-16(4)12-20/h7,9-10,15-16H,5-6,8,11-12H2,1-4H3,(H,19,21)/p+1/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.443 g/mol  logS: -3.44792  SlogP: 2.19284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377557  Sterimol/B1: 2.54978  Sterimol/B2: 2.60377  Sterimol/B3: 4.50074
  Sterimol/B4: 7.00717  Sterimol/L: 17.6934 
 
 Surface and Volume Properties
  Accessible surface: 607.73  Positive charged surface: 449.694  Negative charged surface: 158.035  Volume: 321.625
  Hydrophobic surface: 509.587  Hydrophilic surface: 98.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00365973
ASINEX-ZINC04724648