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CHEMDIV-ZINC03039661

 MMsINC code: MMs00906726
Type: Neutral
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C1N(Cc2ccccc2OC)C(=O)CN(C1=O)C1CCCC1
InChI:   InChI=1/C23H25ClN2O3/c1-29-20-9-5-2-6-17(20)14-26-21(27)15-25(19-7-3-4-8-19)23(28)22(26)16-10-12-18(24)13-11-16/h2,5-6,9-13,19,22H,3-4,7-8,14-15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.14893  SlogP: 4.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265372  Sterimol/B1: 2.54864  Sterimol/B2: 4.02926  Sterimol/B3: 7.10956
  Sterimol/B4: 9.59337  Sterimol/L: 13.6327 
 
 Surface and Volume Properties
  Accessible surface: 659.086  Positive charged surface: 419.752  Negative charged surface: 239.334  Volume: 388.75
  Hydrophobic surface: 623.959  Hydrophilic surface: 35.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.