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CHEMDIV-ZINC03035439

 MMsINC code: MMs00906101
Type: Neutral
Formula: C24H27ClN2O3
SMILES:   Clc1ccc(cc1)CN1C(c2ccc(OC)cc2)C(=O)N(CC1=O)C1CCCCC1
InChI:   InChI=1/C24H27ClN2O3/c1-30-21-13-9-18(10-14-21)23-24(29)26(20-5-3-2-4-6-20)16-22(28)27(23)15-17-7-11-19(25)12-8-17/h7-14,20,23H,2-6,15-16H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.944 g/mol  logS: -5.66415  SlogP: 4.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202104  Sterimol/B1: 2.55235  Sterimol/B2: 4.16078  Sterimol/B3: 4.71271
  Sterimol/B4: 14.3679  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 686.701  Positive charged surface: 437.581  Negative charged surface: 249.12  Volume: 406.875
  Hydrophobic surface: 627.457  Hydrophilic surface: 59.244
 
 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.