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ENAMINE-ZINC03216075

 MMsINC code: MMs01310094
Type: Neutral
Formula: C27H22ClN3O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C27H22ClN3O4/c1-3-31-22-11-7-5-8-18(22)20-14-17(12-13-23(20)31)29-24(32)15-34-27(33)25-16(2)35-30-26(25)19-9-4-6-10-21(19)28/h4-14H,3,15H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.943 g/mol  logS: -8.21005  SlogP: 6.49312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872629  Sterimol/B1: 3.56007  Sterimol/B2: 3.89025  Sterimol/B3: 6.16242
  Sterimol/B4: 7.49342  Sterimol/L: 18.5951 
 
 Surface and Volume Properties
  Accessible surface: 783.992  Positive charged surface: 401.154  Negative charged surface: 371.335  Volume: 446.5
  Hydrophobic surface: 669.124  Hydrophilic surface: 114.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.