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CHEMDIV-ZINC06782274

 MMsINC code: MMs01022312
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C20H24N4O2/c1-2-22-11-5-7-15(22)13-21-19(25)14-24-17-9-4-3-8-16(17)23-12-6-10-18(23)20(24)26/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -2.86744  SlogP: 2.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575623  Sterimol/B1: 2.42325  Sterimol/B2: 3.23219  Sterimol/B3: 5.46958
  Sterimol/B4: 7.56609  Sterimol/L: 16.9903 
 
 Surface and Volume Properties
  Accessible surface: 628.44  Positive charged surface: 399.836  Negative charged surface: 228.604  Volume: 347.375
  Hydrophobic surface: 503.039  Hydrophilic surface: 125.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01022313
CHEMDIV-ZINC06782274