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NCID-ZINC05801224

 MMsINC code: MMs02497840
Type: Neutral
Formula: C18H26N4O3
SMILES:   O=C1NC(=NC(N)=C1C(CCc1ccccc1)C(OCC)OCC)N
InChI:   InChI=1/C18H26N4O3/c1-3-24-17(25-4-2)13(11-10-12-8-6-5-7-9-12)14-15(19)21-18(20)22-16(14)23/h5-9,13,17H,3-4,10-11H2,1-2H3,(H5,19,20,21,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=13.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.59102  SlogP: 1.24927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151723  Sterimol/B1: 2.2241  Sterimol/B2: 3.36399  Sterimol/B3: 4.94021
  Sterimol/B4: 11.8735  Sterimol/L: 15.8665 
 
 Surface and Volume Properties
  Accessible surface: 636.881  Positive charged surface: 436.891  Negative charged surface: 199.99  Volume: 340.75
  Hydrophobic surface: 390.996  Hydrophilic surface: 245.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.