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IBS-ZINC02330243

 MMsINC code: MMs01834212
Type: Neutral
Formula: C30H29ClN4O3
SMILES:   Clc1ccc(cc1)-c1nn(cc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCCOC)-c
1ccccc1
InChI:   InChI=1/C30H29ClN4O3/c1-21-9-11-23(12-10-21)29(36)33-27(30(37)32-17-6-18-38-2)19-24-20-35(26-7-4-3-5-8-26)34-28(24)22-13-15-25(31)16-14-22/h3-5,7-16,19-20H,6,17-18H2,1-2H3,(H,32,37)(H,33,36)/b27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.04 g/mol  logS: -8.14456  SlogP: 5.42472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359806  Sterimol/B1: 3.48883  Sterimol/B2: 3.75986  Sterimol/B3: 7.67631
  Sterimol/B4: 11.8563  Sterimol/L: 19.9031 
 
 Surface and Volume Properties
  Accessible surface: 866.294  Positive charged surface: 476.178  Negative charged surface: 390.116  Volume: 507.25
  Hydrophobic surface: 774.911  Hydrophilic surface: 91.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.