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COMGENEX-ZINC06872326

 MMsINC code: MMs01219290
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCOCC1)c1ccccc1
InChI:   InChI=1/C23H25N3O4/c27-22(21-16-19(25-30-21)18-9-5-2-6-10-18)24-20(15-17-7-3-1-4-8-17)23(28)26-11-13-29-14-12-26/h1-10,20-21H,11-16H2,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.3081  SlogP: 1.76587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105218  Sterimol/B1: 2.85718  Sterimol/B2: 3.75493  Sterimol/B3: 4.36058
  Sterimol/B4: 10.3137  Sterimol/L: 16.9803 
 
 Surface and Volume Properties
  Accessible surface: 678.831  Positive charged surface: 426.793  Negative charged surface: 252.038  Volume: 392.875
  Hydrophobic surface: 576.244  Hydrophilic surface: 102.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.