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COMGENEX-ZINC06724000

 MMsINC code: MMs01194742
Type: Ionized
Formula: C24H38N5O2+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)NCCC
InChI:   InChI=1/C24H37N5O2/c1-5-6-26-24(30)29(10-9-27-11-13-31-14-12-27)18-23-25-7-8-28(23)17-22-20(3)15-19(2)16-21(22)4/h7-8,15-16H,5-6,9-14,17-18H2,1-4H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -3.47991  SlogP: 2.22616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145637  Sterimol/B1: 2.33923  Sterimol/B2: 3.59736  Sterimol/B3: 5.32504
  Sterimol/B4: 13.0377  Sterimol/L: 17.2579 
 
 Surface and Volume Properties
  Accessible surface: 754.892  Positive charged surface: 588.115  Negative charged surface: 166.777  Volume: 450.75
  Hydrophobic surface: 644.726  Hydrophilic surface: 110.166
 
 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:


MMs01194741
COMGENEX-ZINC06724000