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ENAMINE-ZINC05415313

 MMsINC code: MMs01610458
Type: Neutral
Formula: C16H21N7O2
SMILES:   O(C(=O)c1ccc(cc1)\C=N\Nc1nc(nc(n1)NCC)NCC)C
InChI:   InChI=1/C16H21N7O2/c1-4-17-14-20-15(18-5-2)22-16(21-14)23-19-10-11-6-8-12(9-7-11)13(24)25-3/h6-10H,4-5H2,1-3H3,(H3,17,18,20,21,22,23)/b19-10+

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Potential Energy
Epot(MMFF94)=-11.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.391 g/mol  logS: -4.50652  SlogP: 1.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00706142  Sterimol/B1: 1.969  Sterimol/B2: 2.37472  Sterimol/B3: 2.37637
  Sterimol/B4: 10.2037  Sterimol/L: 19.9837 
 
 Surface and Volume Properties
  Accessible surface: 671.607  Positive charged surface: 502.155  Negative charged surface: 169.452  Volume: 332.375
  Hydrophobic surface: 426.416  Hydrophilic surface: 245.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.