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ASINEX-ZINC04866774

 MMsINC code: MMs00390100
Type: Ionized
Formula: C20H30N3O2+
SMILES:   O=C1N(C)C(=O)N(CCCCCC[NH2+]C(C)c2ccccc2)C(=C1)C
InChI:   InChI=1/C20H29N3O2/c1-16-15-19(24)22(3)20(25)23(16)14-10-5-4-9-13-21-17(2)18-11-7-6-8-12-18/h6-8,11-12,15,17,21H,4-5,9-10,13-14H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -3.15197  SlogP: 2.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405796  Sterimol/B1: 2.27951  Sterimol/B2: 2.98123  Sterimol/B3: 4.5709
  Sterimol/B4: 7.24141  Sterimol/L: 21.135 
 
 Surface and Volume Properties
  Accessible surface: 679.87  Positive charged surface: 476.667  Negative charged surface: 203.203  Volume: 366.125
  Hydrophobic surface: 568.942  Hydrophilic surface: 110.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00390099
ASINEX-ZINC04866774