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PUBCHEM-ZINC03734708

 MMsINC code: MMs03063082
Type: Ionized
Formula: C15H30N+
SMILES:   [NH2+]1CCCCC1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C15H29N/c1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14/h12-14,16H,4-11H2,1-3H3/p+1/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.412 g/mol  logS: -4.32249  SlogP: 2.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756775  Sterimol/B1: 2.4482  Sterimol/B2: 2.55597  Sterimol/B3: 4.13096
  Sterimol/B4: 4.91095  Sterimol/L: 14.69 
 
 Surface and Volume Properties
  Accessible surface: 478.088  Positive charged surface: 404.553  Negative charged surface: 73.5345  Volume: 266.5
  Hydrophobic surface: 403.874  Hydrophilic surface: 74.214
 
 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:


MMs03063081
PUBCHEM-ZINC03734708