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CHEMDIV-ZINC06917419

 MMsINC code: MMs01061809
Type: Neutral
Formula: C19H23N5O2
SMILES:   O1CCCC1CNC(=O)Cn1nc(-n2cccc2)c2c1nc(cc2C)C
InChI:   InChI=1/C19H23N5O2/c1-13-10-14(2)21-18-17(13)19(23-7-3-4-8-23)22-24(18)12-16(25)20-11-15-6-5-9-26-15/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,20,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.66778  SlogP: 2.40044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422585  Sterimol/B1: 2.72138  Sterimol/B2: 4.55907  Sterimol/B3: 5.67933
  Sterimol/B4: 6.97883  Sterimol/L: 18.285 
 
 Surface and Volume Properties
  Accessible surface: 647.894  Positive charged surface: 441.807  Negative charged surface: 200.934  Volume: 343.75
  Hydrophobic surface: 541.183  Hydrophilic surface: 106.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.