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PHARMEK-ZINC01765891

 MMsINC code: MMs02621809
Type: Neutral
Formula: C24H21ClN4O5
SMILES:   Clc1ccc(N2C(=O)\C(=C\c3c4c(n(c3)CC(=O)NCCOC)cccc4)\C(=O)N=C2
O)cc1
InChI:   InChI=1/C24H21ClN4O5/c1-34-11-10-26-21(30)14-28-13-15(18-4-2-3-5-20(18)28)12-19-22(31)27-24(33)29(23(19)32)17-8-6-16(25)7-9-17/h2-9,12-13H,10-11,14H2,1H3,(H,26,30)(H,27,31,33)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.908 g/mol  logS: -5.68042  SlogP: 3.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437259  Sterimol/B1: 2.59816  Sterimol/B2: 3.98485  Sterimol/B3: 4.03913
  Sterimol/B4: 9.5126  Sterimol/L: 23.198 
 
 Surface and Volume Properties
  Accessible surface: 772.331  Positive charged surface: 466.489  Negative charged surface: 301.192  Volume: 428.375
  Hydrophobic surface: 596.886  Hydrophilic surface: 175.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.