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NCID-ZINC01645712

 MMsINC code: MMs02286488
Type: Neutral
Formula: C19H25N5O2
SMILES:   OCC1(CC(C1)CCc1ccccc1)CNc1nc(ncc1\C=N\O)N
InChI:   InChI=1/C19H25N5O2/c20-18-21-10-16(11-23-26)17(24-18)22-12-19(13-25)8-15(9-19)7-6-14-4-2-1-3-5-14/h1-5,10-11,15,25-26H,6-9,12-13H2,(H3,20,21,22,24)/b23-11+/t15-,19+

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Potential Energy
Epot(MMFF94)=49.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -3.88796  SlogP: 2.30027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107081  Sterimol/B1: 3.44769  Sterimol/B2: 5.30777  Sterimol/B3: 5.40342
  Sterimol/B4: 5.56406  Sterimol/L: 18.4769 
 
 Surface and Volume Properties
  Accessible surface: 646.445  Positive charged surface: 415.67  Negative charged surface: 163.742  Volume: 350.625
  Hydrophobic surface: 411.783  Hydrophilic surface: 234.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.