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PUBCHEM-ZINC02014513

 MMsINC code: MMs02851142
Type: Ionized
Formula: C19H30N+
SMILES:   [NH2+](Cc1ccc(cc1C)C)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C19H29N/c1-13-6-7-15(14(2)10-13)12-20-17-11-16-8-9-19(17,5)18(16,3)4/h6-7,10,16-17,20H,8-9,11-12H2,1-5H3/p+1/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.456 g/mol  logS: -4.85191  SlogP: 3.84804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112153  Sterimol/B1: 3.18276  Sterimol/B2: 3.61092  Sterimol/B3: 4.61532
  Sterimol/B4: 5.13003  Sterimol/L: 15.7349 
 
 Surface and Volume Properties
  Accessible surface: 543.439  Positive charged surface: 377.71  Negative charged surface: 165.729  Volume: 315
  Hydrophobic surface: 487.922  Hydrophilic surface: 55.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02851141
PUBCHEM-ZINC02014513