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IFLAB-ZINC02700280

 MMsINC code: MMs01995972
Type: Neutral
Formula: C19H25N5O2
SMILES:   O(C(=O)C1C(n2ncnc2NC1=C)c1ccc(N(CC)CC)cc1)CC
InChI:   InChI=1/C19H25N5O2/c1-5-23(6-2)15-10-8-14(9-11-15)17-16(18(25)26-7-3)13(4)22-19-20-12-21-24(17)19/h8-12,16-17H,4-7H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=91.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -3.8278  SlogP: 2.9277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128106  Sterimol/B1: 1.9696  Sterimol/B2: 3.44792  Sterimol/B3: 4.69459
  Sterimol/B4: 8.80547  Sterimol/L: 17.0692 
 
 Surface and Volume Properties
  Accessible surface: 640.338  Positive charged surface: 452.212  Negative charged surface: 188.126  Volume: 353.25
  Hydrophobic surface: 405.358  Hydrophilic surface: 234.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.