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NCID-ZINC05616138

 MMsINC code: MMs02480774
Type: Neutral
Formula: C28H28ClN5O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)N2CCc3c([nH]c4c3cccc4)C2c2cccnc2)ccc1
InChI:   InChI=1/C28H28ClN5O/c29-21-6-3-7-22(17-21)33-15-13-32(14-16-33)19-26(35)34-12-10-24-23-8-1-2-9-25(23)31-27(24)28(34)20-5-4-11-30-18-20/h1-9,11,17-18,28,31H,10,12-16,19H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.019 g/mol  logS: -5.06424  SlogP: 4.60807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062718  Sterimol/B1: 2.28042  Sterimol/B2: 4.01706  Sterimol/B3: 4.02415
  Sterimol/B4: 10.1922  Sterimol/L: 21.3203 
 
 Surface and Volume Properties
  Accessible surface: 777.75  Positive charged surface: 493.35  Negative charged surface: 278.784  Volume: 461.625
  Hydrophobic surface: 704.023  Hydrophilic surface: 73.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02480775
NCID-ZINC05616138