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CHEMDIV-ZINC00758035

 MMsINC code: MMs00858716
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)C[NH+](CC)CC
InChI:   InChI=1/C24H28N4O/c1-4-27(5-2)16-22(29)26-23-19-11-6-7-12-21(19)25-24-20(23)13-14-28(24)18-10-8-9-17(3)15-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -5.42375  SlogP: 3.10059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638733  Sterimol/B1: 2.40722  Sterimol/B2: 4.92299  Sterimol/B3: 6.14497
  Sterimol/B4: 8.18215  Sterimol/L: 17.7562 
 
 Surface and Volume Properties
  Accessible surface: 703.831  Positive charged surface: 480.28  Negative charged surface: 218.303  Volume: 404.875
  Hydrophobic surface: 603.802  Hydrophilic surface: 100.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00858715
CHEMDIV-ZINC00758035