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COMGENEX-ZINC06770778

 MMsINC code: MMs01203772
Type: Neutral
Formula: C20H25N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(nn(c1CC)-c1ccc(OC)cc1)C1CC1
InChI:   InChI=1/C20H25N3O3/c1-3-17-18(20(24)22-10-12-26-13-11-22)19(14-4-5-14)21-23(17)15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.05084  SlogP: 2.79307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912429  Sterimol/B1: 2.50331  Sterimol/B2: 3.69316  Sterimol/B3: 4.84328
  Sterimol/B4: 8.5899  Sterimol/L: 17.5344 
 
 Surface and Volume Properties
  Accessible surface: 608.539  Positive charged surface: 438.362  Negative charged surface: 170.177  Volume: 354
  Hydrophobic surface: 494.203  Hydrophilic surface: 114.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.