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CHEMDIV-ZINC02133741

 MMsINC code: MMs00871023
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1Cc2c(cccc2)C(CC1(C)C)C
InChI:   InChI=1/C13H19N/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11/h4-7,10,14H,8-9H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.65627  SlogP: 2.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178617  Sterimol/B1: 2.19208  Sterimol/B2: 2.51483  Sterimol/B3: 4.42314
  Sterimol/B4: 6.98075  Sterimol/L: 11.4841 
 
 Surface and Volume Properties
  Accessible surface: 410.019  Positive charged surface: 291.169  Negative charged surface: 118.851  Volume: 216.75
  Hydrophobic surface: 331.855  Hydrophilic surface: 78.164
 
 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


MMs00871024
CHEMDIV-ZINC02133741