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COMGENEX-ZINC04708792

 MMsINC code: MMs01153554
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.583 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: 0.187056  Sterimol/B1: 2.55401  Sterimol/B2: 5.57186  Sterimol/B3: 6.71784
  Sterimol/B4: 8.08837  Sterimol/L: 15.3923 
 
 Surface and Volume Properties
  Accessible surface: 668.818  Positive charged surface: 386.707  Negative charged surface: 282.11  Volume: 389
  Hydrophobic surface: 591.348  Hydrophilic surface: 77.47
 
 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


MMs01153555
COMGENEX-ZINC04708792