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CHEMBRIDGE-ZINC02484369

 MMsINC code: MMs00710379
Type: Neutral
Formula: C17H29N3+2
SMILES:   [NH+]1(CC(CCC1)C)C1CC[NH+](CC1)Cc1ncccc1
InChI:   InChI=1/C17H27N3/c1-15-5-4-10-20(13-15)17-7-11-19(12-8-17)14-16-6-2-3-9-18-16/h2-3,6,9,15,17H,4-5,7-8,10-14H2,1H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -1.50852  SlogP: 0.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612814  Sterimol/B1: 2.27661  Sterimol/B2: 3.51868  Sterimol/B3: 3.59853
  Sterimol/B4: 7.05907  Sterimol/L: 16.0169 
 
 Surface and Volume Properties
  Accessible surface: 554.877  Positive charged surface: 455.349  Negative charged surface: 99.5283  Volume: 307.5
  Hydrophobic surface: 493.627  Hydrophilic surface: 61.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00710380
CHEMBRIDGE-ZINC02484369