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NCID-ZINC01652652

 MMsINC code: MMs02291812
Type: Neutral
Formula: C25H24ClN3O4
SMILES:   ClCC1c2c3c(cccc3)c(N)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2OC)
c1
InChI:   InChI=1/C25H24ClN3O4/c1-31-20-9-13-8-18(28-22(13)24(33-3)23(20)32-2)25(30)29-12-14(11-26)21-16-7-5-4-6-15(16)17(27)10-19(21)29/h4-10,14,28H,11-12,27H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.937 g/mol  logS: -6.26531  SlogP: 4.9119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208646  Sterimol/B1: 2.79146  Sterimol/B2: 2.83137  Sterimol/B3: 3.87606
  Sterimol/B4: 8.46204  Sterimol/L: 19.8582 
 
 Surface and Volume Properties
  Accessible surface: 720.175  Positive charged surface: 470.513  Negative charged surface: 230.933  Volume: 422.375
  Hydrophobic surface: 557.518  Hydrophilic surface: 162.657
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.