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COMGENEX-ZINC04708794

 MMsINC code: MMs01153556
Type: Neutral
Formula: C24H25N3O2
SMILES:   o1cccc1CNC(CC)C1=Nc2c(cccc2)C(=O)N1c1cc(C)c(cc1)C
InChI:   InChI=1/C24H25N3O2/c1-4-21(25-15-19-8-7-13-29-19)23-26-22-10-6-5-9-20(22)24(28)27(23)18-12-11-16(2)17(3)14-18/h5-14,21,25H,4,15H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=116.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -6.67255  SlogP: 5.42164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199383  Sterimol/B1: 2.48955  Sterimol/B2: 4.52986  Sterimol/B3: 7.00833
  Sterimol/B4: 9.78446  Sterimol/L: 15.0532 
 
 Surface and Volume Properties
  Accessible surface: 660.224  Positive charged surface: 384.312  Negative charged surface: 275.912  Volume: 387.75
  Hydrophobic surface: 584.438  Hydrophilic surface: 75.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01153557
COMGENEX-ZINC04708794