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NCID-ZINC05614886

 MMsINC code: MMs02480547
Type: Neutral
Formula: C27H24ClN3O3
SMILES:   Clc1cc2nccc(Nc3cc(C(=O)N4CCC(O)(CC4)c4ccccc4)c(O)cc3)c2cc1
InChI:   InChI=1/C27H24ClN3O3/c28-19-6-8-21-23(10-13-29-24(21)16-19)30-20-7-9-25(32)22(17-20)26(33)31-14-11-27(34,12-15-31)18-4-2-1-3-5-18/h1-10,13,16-17,32,34H,11-12,14-15H2,(H,29,30)

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Potential Energy
Epot(MMFF94)=156.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.96 g/mol  logS: -6.12396  SlogP: 5.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137398  Sterimol/B1: 2.97671  Sterimol/B2: 4.43325  Sterimol/B3: 6.4728
  Sterimol/B4: 8.25459  Sterimol/L: 19.0807 
 
 Surface and Volume Properties
  Accessible surface: 736.9  Positive charged surface: 414.239  Negative charged surface: 317.192  Volume: 433.625
  Hydrophobic surface: 609.482  Hydrophilic surface: 127.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.