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CHEMDIV-ZINC06919915

 MMsINC code: MMs01062956
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1Nc2cc(ccc2NC1)C(=O)NCCCN(CC)c1ccccc1
InChI:   InChI=1/C20H24N4O2/c1-2-24(16-7-4-3-5-8-16)12-6-11-21-20(26)15-9-10-17-18(13-15)23-19(25)14-22-17/h3-5,7-10,13,22H,2,6,11-12,14H2,1H3,(H,21,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.92913  SlogP: 2.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550474  Sterimol/B1: 2.11878  Sterimol/B2: 3.16665  Sterimol/B3: 4.36963
  Sterimol/B4: 7.9039  Sterimol/L: 19.449 
 
 Surface and Volume Properties
  Accessible surface: 644.495  Positive charged surface: 425.278  Negative charged surface: 219.217  Volume: 348.5
  Hydrophobic surface: 455.659  Hydrophilic surface: 188.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.