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NCID-ZINC01555728

 MMsINC code: MMs02219354
Type: Neutral
Formula: C29H26ClN3O3
SMILES:   Clc1ccc(cc1)-c1nc2c(cc(OC)cc2NC(CCCN2C(=O)c3c(cccc3)C2=O)C)c
c1
InChI:   InChI=1/C29H26ClN3O3/c1-18(6-5-15-33-28(34)23-7-3-4-8-24(23)29(33)35)31-26-17-22(36-2)16-20-11-14-25(32-27(20)26)19-9-12-21(30)13-10-19/h3-4,7-14,16-18,31H,5-6,15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.998 g/mol  logS: -8.02467  SlogP: 6.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247677  Sterimol/B1: 2.24559  Sterimol/B2: 3.9843  Sterimol/B3: 8.01235
  Sterimol/B4: 12.4497  Sterimol/L: 16.1365 
 
 Surface and Volume Properties
  Accessible surface: 805.472  Positive charged surface: 455.582  Negative charged surface: 339.882  Volume: 471.5
  Hydrophobic surface: 681.269  Hydrophilic surface: 124.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.