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ASINEX-ZINC04858896

 MMsINC code: MMs00386230
Type: Ionized
Formula: C24H30N5O+
SMILES:   O=C(Nc1ccc(N2CCCC2)cc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H29N5O/c30-23(25-19-7-9-20(10-8-19)29-13-3-4-14-29)17-28-15-11-18(12-16-28)24-26-21-5-1-2-6-22(21)27-24/h1-2,5-10,18H,3-4,11-17H2,(H,25,30)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.44809  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208454  Sterimol/B1: 2.33572  Sterimol/B2: 3.11771  Sterimol/B3: 3.66728
  Sterimol/B4: 7.4833  Sterimol/L: 24.0928 
 
 Surface and Volume Properties
  Accessible surface: 738.594  Positive charged surface: 528.805  Negative charged surface: 209.79  Volume: 411.375
  Hydrophobic surface: 630.119  Hydrophilic surface: 108.475
 
 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:


MMs00386229
ASINEX-ZINC04858896