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ACDBLOCKS-ZINC04237589

 MMsINC code: MMs00002483
Type: Neutral
Formula: C12H18N+
SMILES:   [NH2+]1CCCC1c1cc(ccc1C)C
InChI:   InChI=1/C12H17N/c1-9-5-6-10(2)11(8-9)12-4-3-7-13-12/h5-6,8,12-13H,3-4,7H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -2.60121  SlogP: 1.79724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132018  Sterimol/B1: 2.2388  Sterimol/B2: 3.18469  Sterimol/B3: 3.55181
  Sterimol/B4: 7.51874  Sterimol/L: 11.0582 
 
 Surface and Volume Properties
  Accessible surface: 408.715  Positive charged surface: 300.503  Negative charged surface: 108.213  Volume: 202.25
  Hydrophobic surface: 365.576  Hydrophilic surface: 43.139
 
 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


MMs00002484
ACDBLOCKS-ZINC04237589