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PUBCHEM-ZINC03732935

 MMsINC code: MMs03061783
Type: Ionized
Formula: C18H30N+
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1C(CCC)CCC
InChI:   InChI=1/C18H29N/c1-3-8-16(9-4-2)18-17(12-13-19-18)14-15-10-6-5-7-11-15/h5-7,10-11,16-19H,3-4,8-9,12-14H2,1-2H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.445 g/mol  logS: -4.38103  SlogP: 3.39737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117438  Sterimol/B1: 2.53845  Sterimol/B2: 4.69667  Sterimol/B3: 5.09465
  Sterimol/B4: 6.91419  Sterimol/L: 15.2822 
 
 Surface and Volume Properties
  Accessible surface: 549.611  Positive charged surface: 406.96  Negative charged surface: 142.651  Volume: 309.5
  Hydrophobic surface: 467.923  Hydrophilic surface: 81.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03061782
PUBCHEM-ZINC03732935