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NCID-ZINC04830966

 MMsINC code: MMs02410899
Type: Neutral
Formula: C25H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(cc3)C(O)CCN(C)C)c2cc1
InChI:   InChI=1/C25H26ClN3O2/c1-29(2)13-12-24(30)16-4-7-18(8-5-16)27-25-20-10-6-17(26)14-23(20)28-22-11-9-19(31-3)15-21(22)25/h4-11,14-15,24,30H,12-13H2,1-3H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.955 g/mol  logS: -6.09577  SlogP: 5.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838083  Sterimol/B1: 4.10973  Sterimol/B2: 4.41641  Sterimol/B3: 6.32933
  Sterimol/B4: 8.19104  Sterimol/L: 18.0329 
 
 Surface and Volume Properties
  Accessible surface: 734.447  Positive charged surface: 485.747  Negative charged surface: 242.966  Volume: 422.5
  Hydrophobic surface: 645.679  Hydrophilic surface: 88.768
 
 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: 1
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Ions/Tautomers related molecules


MMs02410900
NCID-ZINC04830966