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ACDBLOCKS-ZINC03734903

 MMsINC code: MMs00001691
Type: Neutral
Formula: C14H22N+
SMILES:   [NH2+]1CCCCCC1Cc1ccccc1C
InChI:   InChI=1/C14H21N/c1-12-7-4-5-8-13(12)11-14-9-3-2-6-10-15-14/h4-5,7-8,14-15H,2-3,6,9-11H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.5923  SlogP: 2.04349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197397  Sterimol/B1: 2.17187  Sterimol/B2: 2.82644  Sterimol/B3: 4.4564
  Sterimol/B4: 6.21003  Sterimol/L: 12.5935 
 
 Surface and Volume Properties
  Accessible surface: 442.938  Positive charged surface: 325.865  Negative charged surface: 117.073  Volume: 237.875
  Hydrophobic surface: 419.975  Hydrophilic surface: 22.963
 
 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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Ions/Tautomers related molecules


MMs00001692
ACDBLOCKS-ZINC03734903