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ENAMINE-ZINC03346972

 MMsINC code: MMs01386994
Type: Neutral
Formula: C28H22ClN3O5
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCN1C(=O)c2c(cccc2)
C1=O)=O
InChI:   InChI=1/C28H22ClN3O5/c29-22-11-5-3-10-21(22)25(33)31-24(15-17-16-30-23-12-6-4-7-18(17)23)28(36)37-14-13-32-26(34)19-8-1-2-9-20(19)27(32)35/h1-12,16,24,30H,13-15H2,(H,31,33)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.953 g/mol  logS: -7.13693  SlogP: 4.00177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927021  Sterimol/B1: 2.56814  Sterimol/B2: 3.88778  Sterimol/B3: 5.65552
  Sterimol/B4: 7.21488  Sterimol/L: 17.7889 
 
 Surface and Volume Properties
  Accessible surface: 730.848  Positive charged surface: 415.57  Negative charged surface: 312.481  Volume: 460.375
  Hydrophobic surface: 580.136  Hydrophilic surface: 150.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.