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PUBCHEM-ZINC03734645

 MMsINC code: MMs03063052
Type: Ionized
Formula: C15H24N+
SMILES:   [NH2+]1CCCCC1CCCCc1ccccc1
InChI:   InChI=1/C15H23N/c1-2-8-14(9-3-1)10-4-5-11-15-12-6-7-13-16-15/h1-3,8-9,15-16H,4-7,10-13H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -3.14882  SlogP: 2.51527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531335  Sterimol/B1: 2.69245  Sterimol/B2: 3.59288  Sterimol/B3: 3.98275
  Sterimol/B4: 3.99388  Sterimol/L: 16.7202 
 
 Surface and Volume Properties
  Accessible surface: 504.684  Positive charged surface: 384.241  Negative charged surface: 120.443  Volume: 256
  Hydrophobic surface: 472.156  Hydrophilic surface: 32.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03063051
PUBCHEM-ZINC03734645