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IBS-ZINC06665612

 MMsINC code: MMs01964499
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1N(C=CC=C1)CCc1nc2cc(NC(=O)CCCC)ccc2n1C
InChI:   InChI=1/C20H24N4O2/c1-3-4-7-19(25)21-15-9-10-17-16(14-15)22-18(23(17)2)11-13-24-12-6-5-8-20(24)26/h5-6,8-10,12,14H,3-4,7,11,13H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=55.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.00091  SlogP: 3.51577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160354  Sterimol/B1: 2.52585  Sterimol/B2: 2.87187  Sterimol/B3: 3.46301
  Sterimol/B4: 8.30605  Sterimol/L: 20.7444 
 
 Surface and Volume Properties
  Accessible surface: 662.491  Positive charged surface: 450.843  Negative charged surface: 211.648  Volume: 351.75
  Hydrophobic surface: 541.572  Hydrophilic surface: 120.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.