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CHEMDIV-ZINC06799469

MMsINC code: MMs01027915

Type: Neutral
Formula: C19H21N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H21N5O2/c25-18(14-24-19(26)17-7-4-8-23(17)15-20-24)22-11-9-21(10-12-22)13-16-5-2-1-3-6-16/h1-8,15H,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -2.4355  SlogP: 1.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580411  Sterimol/B1: 2.81625  Sterimol/B2: 3.40679  Sterimol/B3: 4.78218
  Sterimol/B4: 6.31153  Sterimol/L: 19.3705 
 
 Surface and Volume Properties
  Accessible surface: 619.163  Positive charged surface: 403.557  Negative charged surface: 215.606  Volume: 336.375
  Hydrophobic surface: 476.925  Hydrophilic surface: 142.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01027916
CHEMDIV-ZINC06799469