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PUBCHEM-ZINC06294050

 MMsINC code: MMs03661686
Type: Tautomer
Formula: C19H27N5O3
SMILES:   OC=1N(C2CCCCC2)C(=O)NC(=O)C=1/C(=N\CCCn1ccnc1)/CC
InChI:   InChI=1/C19H27N5O3/c1-2-15(21-9-6-11-23-12-10-20-13-23)16-17(25)22-19(27)24(18(16)26)14-7-4-3-5-8-14/h10,12-14,26H,2-9,11H2,1H3,(H,22,25,27)/b21-15+

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Potential Energy
Epot(MMFF94)=26.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -2.88067  SlogP: 3.0447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779932  Sterimol/B1: 2.49853  Sterimol/B2: 2.95947  Sterimol/B3: 5.61367
  Sterimol/B4: 7.83722  Sterimol/L: 19.0723 
 
 Surface and Volume Properties
  Accessible surface: 649.315  Positive charged surface: 481.305  Negative charged surface: 168.01  Volume: 362.25
  Hydrophobic surface: 468.131  Hydrophilic surface: 181.184
 
 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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Parent related molecule:


MMs03661685
PUBCHEM-ZINC06294050