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APOLLO-ZINC04202604

 MMsINC code: MMs00056837
Type: Neutral
Formula: C12H18N+
SMILES:   [NH2+]1CC(CCC1)Cc1ccccc1
InChI:   InChI=1/C12H17N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12-13H,4,7-10H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -1.79117  SlogP: 1.20247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149677  Sterimol/B1: 3.07477  Sterimol/B2: 3.34561  Sterimol/B3: 4.04452
  Sterimol/B4: 4.10652  Sterimol/L: 12.3754 
 
 Surface and Volume Properties
  Accessible surface: 406.213  Positive charged surface: 310.512  Negative charged surface: 95.7002  Volume: 202.625
  Hydrophobic surface: 355.387  Hydrophilic surface: 50.826
 
 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


MMs00056838
APOLLO-ZINC04202604