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CHEMDIV-ZINC02475696

 MMsINC code: MMs00879757
Type: Tautomer
Formula: C19H31N3+2
SMILES:   [NH2+]1C(CC([NH2+]CCc2c3c([nH]c2)cccc3)CC1(C)C)(C)C
InChI:   InChI=1/C19H29N3/c1-18(2)11-15(12-19(3,4)22-18)20-10-9-14-13-21-17-8-6-5-7-16(14)17/h5-8,13,15,20-22H,9-12H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.05613  SlogP: 1.55677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862908  Sterimol/B1: 2.52996  Sterimol/B2: 3.41636  Sterimol/B3: 4.83165
  Sterimol/B4: 6.33314  Sterimol/L: 16.4557 
 
 Surface and Volume Properties
  Accessible surface: 591.927  Positive charged surface: 421.703  Negative charged surface: 165.9  Volume: 335.25
  Hydrophobic surface: 443.876  Hydrophilic surface: 148.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00879756
CHEMDIV-ZINC02475696