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ASINEX-ZINC04861782

 MMsINC code: MMs00388441
Type: Ionized
Formula: C26H27N4O+
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H26N4O/c31-25(27-22-11-5-4-10-21(22)19-8-2-1-3-9-19)18-30-16-14-20(15-17-30)26-28-23-12-6-7-13-24(23)29-26/h1-13,20H,14-18H2,(H,27,31)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.529 g/mol  logS: -6.39468  SlogP: 3.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363061  Sterimol/B1: 2.51566  Sterimol/B2: 3.57724  Sterimol/B3: 4.10284
  Sterimol/B4: 9.34304  Sterimol/L: 20.7226 
 
 Surface and Volume Properties
  Accessible surface: 739.453  Positive charged surface: 475.318  Negative charged surface: 263.734  Volume: 420.375
  Hydrophobic surface: 655.403  Hydrophilic surface: 84.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00388440
ASINEX-ZINC04861782