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NCID-ZINC04886744

 MMsINC code: MMs02412161
Type: Neutral
Formula: C29H34ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(CC)CC)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C29H34ClN3O2/c1-5-33(6-2)17-7-8-26(20-9-12-22(34-3)13-10-20)32-29-24-15-11-21(30)18-28(24)31-27-16-14-23(35-4)19-25(27)29/h9-16,18-19,26H,5-8,17H2,1-4H3,(H,31,32)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.063 g/mol  logS: -7.17536  SlogP: 7.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146804  Sterimol/B1: 2.45711  Sterimol/B2: 3.81889  Sterimol/B3: 7.76854
  Sterimol/B4: 10.6362  Sterimol/L: 17.1021 
 
 Surface and Volume Properties
  Accessible surface: 782.873  Positive charged surface: 521.708  Negative charged surface: 255.903  Volume: 487.125
  Hydrophobic surface: 689.497  Hydrophilic surface: 93.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02412162
NCID-ZINC04886744