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COMGENEX-ZINC06688730

 MMsINC code: MMs01183734
Type: Ionized
Formula: C16H24N3+
SMILES:   [NH2+](Cc1nccn1Cc1ccccc1C)CC(C)C
InChI:   InChI=1/C16H23N3/c1-13(2)10-17-11-16-18-8-9-19(16)12-15-7-5-4-6-14(15)3/h4-9,13,17H,10-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -2.40361  SlogP: 2.49202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136854  Sterimol/B1: 2.33467  Sterimol/B2: 5.40316  Sterimol/B3: 5.63858
  Sterimol/B4: 6.01569  Sterimol/L: 13.3913 
 
 Surface and Volume Properties
  Accessible surface: 528.633  Positive charged surface: 388.715  Negative charged surface: 139.919  Volume: 290.875
  Hydrophobic surface: 442.796  Hydrophilic surface: 85.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01183732
COMGENEX-ZINC06688730