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CHEMDIV-ZINC03648907

 MMsINC code: MMs00913878
Type: Ionized
Formula: C18H27N2O2+
SMILES:   OC(Cn1c2CCCCc2c2cc(ccc12)C)C[NH2+]CCO
InChI:   InChI=1/C18H26N2O2/c1-13-6-7-18-16(10-13)15-4-2-3-5-17(15)20(18)12-14(22)11-19-8-9-21/h6-7,10,14,19,21-22H,2-5,8-9,11-12H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.46899  SlogP: 1.01146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799336  Sterimol/B1: 2.47283  Sterimol/B2: 2.95893  Sterimol/B3: 4.3773
  Sterimol/B4: 9.69604  Sterimol/L: 15.7107 
 
 Surface and Volume Properties
  Accessible surface: 584.379  Positive charged surface: 463.846  Negative charged surface: 114.913  Volume: 317.625
  Hydrophobic surface: 486.444  Hydrophilic surface: 97.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00913877
CHEMDIV-ZINC03648907