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NCID-ZINC04428558

 MMsINC code: MMs02386875
Type: Neutral
Formula: C24H32ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)c(OC)c3)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C24H32ClN3O2/c1-6-28(7-2)12-8-9-16(3)26-24-18-11-10-17(25)13-20(18)27-21-15-23(30-5)22(29-4)14-19(21)24/h10-11,13-16H,6-9,12H2,1-5H3,(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.992 g/mol  logS: -5.73467  SlogP: 5.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998082  Sterimol/B1: 3.84526  Sterimol/B2: 5.75941  Sterimol/B3: 6.16006
  Sterimol/B4: 8.40437  Sterimol/L: 19.315 
 
 Surface and Volume Properties
  Accessible surface: 727.62  Positive charged surface: 506.372  Negative charged surface: 215.138  Volume: 429.375
  Hydrophobic surface: 612.484  Hydrophilic surface: 115.136
 
 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: 1
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Ions/Tautomers related molecules


MMs02386876
NCID-ZINC04428558