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IBS-ZINC06661004

 MMsINC code: MMs01961434
Type: Neutral
Formula: C21H21ClN4O2
SMILES:   Clc1ccccc1C1C2=C(Oc3c1ccc(O)c3)N=CN(CCN(C)C)C2=N
InChI:   InChI=1/C21H21ClN4O2/c1-25(2)9-10-26-12-24-21-19(20(26)23)18(14-5-3-4-6-16(14)22)15-8-7-13(27)11-17(15)28-21/h3-8,11-12,18,23,27H,9-10H2,1-2H3/b23-20+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.878 g/mol  logS: -5.28349  SlogP: 3.66427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122976  Sterimol/B1: 3.35595  Sterimol/B2: 5.38556  Sterimol/B3: 5.60312
  Sterimol/B4: 6.52104  Sterimol/L: 16.2444 
 
 Surface and Volume Properties
  Accessible surface: 625.878  Positive charged surface: 407.003  Negative charged surface: 218.875  Volume: 367.75
  Hydrophobic surface: 500.288  Hydrophilic surface: 125.59
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01961435
IBS-ZINC06661004