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IFLAB-ZINC04272773

 MMsINC code: MMs02033230
Type: Neutral
Formula: C19H25N7O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1nc(NCCO)c2c(n1)n(nc2)C
InChI:   InChI=1/C19H25N7O2/c1-24-18-14(13-21-24)17(20-7-12-27)22-19(23-18)26-10-8-25(9-11-26)15-5-3-4-6-16(15)28-2/h3-6,13,27H,7-12H2,1-2H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=183.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.456 g/mol  logS: -3.58427  SlogP: 1.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822083  Sterimol/B1: 2.07503  Sterimol/B2: 4.08522  Sterimol/B3: 4.66082
  Sterimol/B4: 10.812  Sterimol/L: 17.0247 
 
 Surface and Volume Properties
  Accessible surface: 681.326  Positive charged surface: 562.545  Negative charged surface: 113.221  Volume: 367.75
  Hydrophobic surface: 542.018  Hydrophilic surface: 139.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.