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COMGENEX-ZINC00736929

 MMsINC code: MMs01125892
Type: Neutral
Formula: C23H23N3O3
SMILES:   o1cccc1CNC(CC)C1=Nc2c(cccc2)C(=O)N1c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O3/c1-3-20(24-15-18-7-6-14-29-18)22-25-21-9-5-4-8-19(21)23(27)26(22)16-10-12-17(28-2)13-11-16/h4-14,20,24H,3,15H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=118.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.77509  SlogP: 4.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202623  Sterimol/B1: 2.56271  Sterimol/B2: 6.70065  Sterimol/B3: 6.89992
  Sterimol/B4: 7.94105  Sterimol/L: 14.958 
 
 Surface and Volume Properties
  Accessible surface: 662.059  Positive charged surface: 406.782  Negative charged surface: 255.277  Volume: 377.25
  Hydrophobic surface: 575.377  Hydrophilic surface: 86.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01125893
COMGENEX-ZINC00736929