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CHEMDIV-ZINC06737437

 MMsINC code: MMs01005675
Type: Ionized
Formula: C24H29N4O+
SMILES:   O=C(Nc1ccc(cc1)C)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-4-7-20(8-5-16)27-24(29)22-15-26-28(21-9-6-17(2)18(3)14-21)23(22)19-10-12-25-13-11-19/h4-9,14-15,19,25H,10-13H2,1-3H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -5.28798  SlogP: 3.49066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460539  Sterimol/B1: 2.95679  Sterimol/B2: 3.63751  Sterimol/B3: 4.18827
  Sterimol/B4: 6.94119  Sterimol/L: 19.9262 
 
 Surface and Volume Properties
  Accessible surface: 692.222  Positive charged surface: 473.217  Negative charged surface: 219.005  Volume: 403.75
  Hydrophobic surface: 627.183  Hydrophilic surface: 65.039
 
 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:


MMs01005674
CHEMDIV-ZINC06737437