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CHEMDIV-ZINC04669498

 MMsINC code: MMs00940842
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(NCCC[NH+]1CCC(CC1)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C24H28N4O/c1-18-9-15-28(16-10-18)14-4-11-26-24(29)21-17-23(19-7-12-25-13-8-19)27-22-6-3-2-5-20(21)22/h2-3,5-8,12-13,17-18H,4,9-11,14-16H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -4.60123  SlogP: 2.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328955  Sterimol/B1: 3.41784  Sterimol/B2: 3.94132  Sterimol/B3: 5.04481
  Sterimol/B4: 8.64792  Sterimol/L: 19.1188 
 
 Surface and Volume Properties
  Accessible surface: 720.887  Positive charged surface: 524.799  Negative charged surface: 187.125  Volume: 403.5
  Hydrophobic surface: 601.479  Hydrophilic surface: 119.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00940841
CHEMDIV-ZINC04669498