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NIH-ZINC04437213

 MMsINC code: MMs02535934
Type: Neutral
Formula: C25H26ClN3O2
SMILES:   Clc1ccc(cc1)-c1oc(C)c(n1)CN1CC(CCC1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C25H26ClN3O2/c1-17-22(27-24(31-17)19-8-10-21(26)11-9-19)16-28-13-4-6-20(15-28)25(30)29-14-12-18-5-2-3-7-23(18)29/h2-3,5,7-11,20H,4,6,12-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.955 g/mol  logS: -6.34029  SlogP: 5.37109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543188  Sterimol/B1: 2.13559  Sterimol/B2: 3.84319  Sterimol/B3: 4.15069
  Sterimol/B4: 9.4803  Sterimol/L: 21.7976 
 
 Surface and Volume Properties
  Accessible surface: 731.976  Positive charged surface: 438.065  Negative charged surface: 293.91  Volume: 416
  Hydrophobic surface: 676.414  Hydrophilic surface: 55.562
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02535935
NIH-ZINC04437213