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NCID-ZINC04416435

 MMsINC code: MMs02386238
Type: Neutral
Formula: C26H28ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(CCN(C)C)c3ccccc3)c2cc1
InChI:   InChI=1/C26H28ClN3O/c1-30(2)14-13-19(18-7-5-4-6-8-18)17-28-26-22-11-9-20(27)15-25(22)29-24-12-10-21(31-3)16-23(24)26/h4-12,15-16,19H,13-14,17H2,1-3H3,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.983 g/mol  logS: -6.20482  SlogP: 6.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106055  Sterimol/B1: 2.31192  Sterimol/B2: 6.60434  Sterimol/B3: 7.16642
  Sterimol/B4: 8.47679  Sterimol/L: 16.2321 
 
 Surface and Volume Properties
  Accessible surface: 724.112  Positive charged surface: 485.559  Negative charged surface: 229.726  Volume: 431.625
  Hydrophobic surface: 677.092  Hydrophilic surface: 47.02
 
 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


MMs02386239
NCID-ZINC04416435