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NANOSIN-ZINC04644870

 MMsINC code: MMs02208624
Type: Neutral
Formula: C11H17ClN+
SMILES:   Clc1ccc(cc1)C[NH2+]C(C)(C)C
InChI:   InChI=1/C11H16ClN/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7,13H,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.717 g/mol  logS: -2.81691  SlogP: 2.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122267  Sterimol/B1: 2.38696  Sterimol/B2: 2.52086  Sterimol/B3: 4.21158
  Sterimol/B4: 4.91975  Sterimol/L: 13.4008 
 
 Surface and Volume Properties
  Accessible surface: 425.817  Positive charged surface: 247.236  Negative charged surface: 178.581  Volume: 210.875
  Hydrophobic surface: 359.556  Hydrophilic surface: 66.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02208625
NANOSIN-ZINC04644870