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PUBCHEM-ZINC04238800

 MMsINC code: MMs03106398
Type: Neutral
Formula: C19H21N5O3
SMILES:   O1CCCC1CN1c2nc(ncc2N=C(C)C1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C19H21N5O3/c1-12-18(25)24(11-15-7-4-8-27-15)17-16(21-12)10-20-19(23-17)22-13-5-3-6-14(9-13)26-2/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,20,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -4.2744  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692782  Sterimol/B1: 2.1847  Sterimol/B2: 3.40486  Sterimol/B3: 4.34957
  Sterimol/B4: 9.36399  Sterimol/L: 16.5788 
 
 Surface and Volume Properties
  Accessible surface: 637.52  Positive charged surface: 486.296  Negative charged surface: 151.225  Volume: 344.5
  Hydrophobic surface: 534.974  Hydrophilic surface: 102.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.