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CHEMDIV-ZINC03038526

 MMsINC code: MMs00906491
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccccc1CN1C(c2ccc(cc2)C)C(=O)N(CC1=O)C1CCC(CC1)C
InChI:   InChI=1/C25H29ClN2O2/c1-17-7-11-19(12-8-17)24-25(30)27(21-13-9-18(2)10-14-21)16-23(29)28(24)15-20-5-3-4-6-22(20)26/h3-8,11-12,18,21,24H,9-10,13-16H2,1-2H3/t18-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.60291  SlogP: 5.50112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159229  Sterimol/B1: 1.97258  Sterimol/B2: 4.34013  Sterimol/B3: 4.55811
  Sterimol/B4: 13.1235  Sterimol/L: 14.3621 
 
 Surface and Volume Properties
  Accessible surface: 677.109  Positive charged surface: 425.131  Negative charged surface: 251.977  Volume: 414
  Hydrophobic surface: 611.776  Hydrophilic surface: 65.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.