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ANALYTICONDISCOVERY-ZINC03840372

 MMsINC code: MMs00027191
Type: Neutral
Formula: C19H19N5O3
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)N2C1CC(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C19H19N5O3/c1-12-2-4-14(5-3-12)24-18(26)16-10-13(6-9-23(16)19(24)27)22-17(25)15-11-20-7-8-21-15/h2-5,7-8,11,13,16H,6,9-10H2,1H3,(H,22,25)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -2.35577  SlogP: 1.51462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639199  Sterimol/B1: 3.50459  Sterimol/B2: 4.20359  Sterimol/B3: 4.25325
  Sterimol/B4: 5.40643  Sterimol/L: 18.8888 
 
 Surface and Volume Properties
  Accessible surface: 602.289  Positive charged surface: 411.588  Negative charged surface: 190.7  Volume: 334
  Hydrophobic surface: 478.342  Hydrophilic surface: 123.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.