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IFLAB-ZINC05259195

 MMsINC code: MMs02088133
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1
InChI:   InChI=1/C23H24N4O4/c1-29-19-13-17(14-20(15-19)30-2)23(28)24-18-5-3-4-16(12-18)21-6-7-22(26-25-21)27-8-10-31-11-9-27/h3-7,12-15H,8-11H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=189.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.11564  SlogP: 3.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247489  Sterimol/B1: 2.12801  Sterimol/B2: 2.47551  Sterimol/B3: 4.44605
  Sterimol/B4: 10.7104  Sterimol/L: 20.4316 
 
 Surface and Volume Properties
  Accessible surface: 718.63  Positive charged surface: 507.654  Negative charged surface: 205.298  Volume: 395.375
  Hydrophobic surface: 599.524  Hydrophilic surface: 119.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.