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COMGENEX-ZINC06740409

 MMsINC code: MMs01199247
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CC=2N(C)C(=O)NC(C=2C1=O)c1ccc(cc1C)C
InChI:   InChI=1/C23H23N3O4/c1-13-4-6-16(14(2)8-13)21-20-17(25(3)23(28)24-21)11-26(22(20)27)10-15-5-7-18-19(9-15)30-12-29-18/h4-9,21H,10-12H2,1-3H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.8823  SlogP: 3.38664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142682  Sterimol/B1: 1.99628  Sterimol/B2: 3.13522  Sterimol/B3: 5.54066
  Sterimol/B4: 11.0937  Sterimol/L: 16.1181 
 
 Surface and Volume Properties
  Accessible surface: 642.245  Positive charged surface: 440.32  Negative charged surface: 201.925  Volume: 380.75
  Hydrophobic surface: 493.012  Hydrophilic surface: 149.233
 
 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: no related molecules available.