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PUBCHEM-ZINC05807593

 MMsINC code: MMs03393763
Type: Neutral
Formula: C25H34ClN3O
SMILES:   Clc1ccc2c(nc3c(cc(OC)cc3C)c2NC(CCCN(CC)CC)C)c1C
InChI:   InChI=1/C25H34ClN3O/c1-7-29(8-2)13-9-10-17(4)27-25-20-11-12-22(26)18(5)24(20)28-23-16(3)14-19(30-6)15-21(23)25/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.02 g/mol  logS: -6.00523  SlogP: 6.58924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639376  Sterimol/B1: 2.3341  Sterimol/B2: 3.94101  Sterimol/B3: 6.13701
  Sterimol/B4: 8.53732  Sterimol/L: 17.2507 
 
 Surface and Volume Properties
  Accessible surface: 717.268  Positive charged surface: 488.691  Negative charged surface: 222.023  Volume: 438.375
  Hydrophobic surface: 628.975  Hydrophilic surface: 88.293
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03393764
PUBCHEM-ZINC05807593