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CHEMDIV-ZINC06780682

 MMsINC code: MMs01021337
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCN(CC)c1ccccc1
InChI:   InChI=1/C18H21N5O2/c1-2-21(15-7-4-3-5-8-15)12-10-19-17(24)13-23-18(25)16-9-6-11-22(16)14-20-23/h3-9,11,14H,2,10,12-13H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -2.77582  SlogP: 1.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526225  Sterimol/B1: 2.28324  Sterimol/B2: 3.16138  Sterimol/B3: 3.96609
  Sterimol/B4: 8.08431  Sterimol/L: 17.7718 
 
 Surface and Volume Properties
  Accessible surface: 619.773  Positive charged surface: 389.16  Negative charged surface: 230.613  Volume: 330
  Hydrophobic surface: 433.241  Hydrophilic surface: 186.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.