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CHEMDIV-ZINC06805385

 MMsINC code: MMs01032617
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O1Cc2c(n(nc2)CC(=O)Nc2ccc(cc2)C[NH+]2CCC(CC2)C)-c2c1cccc2
InChI:   InChI=1/C25H28N4O2/c1-18-10-12-28(13-11-18)15-19-6-8-21(9-7-19)27-24(30)16-29-25-20(14-26-29)17-31-23-5-3-2-4-22(23)25/h2-9,14,18H,10-13,15-17H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -5.39575  SlogP: 3.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447225  Sterimol/B1: 2.82797  Sterimol/B2: 4.91888  Sterimol/B3: 5.56696
  Sterimol/B4: 5.73956  Sterimol/L: 21.8184 
 
 Surface and Volume Properties
  Accessible surface: 720.889  Positive charged surface: 520.018  Negative charged surface: 200.871  Volume: 420.25
  Hydrophobic surface: 614.943  Hydrophilic surface: 105.946
 
 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:


MMs01032616
CHEMDIV-ZINC06805385