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COMGENEX-ZINC06690606

 MMsINC code: MMs01186056
Type: Neutral
Formula: C24H25N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)C1CC1)Cc1ccccc1
InChI:   InChI=1/C24H25N3O3/c28-23(17-8-9-17)26-20(12-15-4-2-1-3-5-15)22-25-19-13-18(24(29)30)10-11-21(19)27(22)14-16-6-7-16/h1-5,10-11,13,16-17,20H,6-9,12,14H2,(H,26,28)(H,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.41288  SlogP: 4.31637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744179  Sterimol/B1: 2.59892  Sterimol/B2: 4.24498  Sterimol/B3: 5.5065
  Sterimol/B4: 8.23459  Sterimol/L: 17.5749 
 
 Surface and Volume Properties
  Accessible surface: 676.964  Positive charged surface: 410.365  Negative charged surface: 266.599  Volume: 399.75
  Hydrophobic surface: 471.067  Hydrophilic surface: 205.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01186057
COMGENEX-ZINC06690606