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CHEMDIV-ZINC06799471

 MMsINC code: MMs01027918
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C20H22N4O2/c25-19(14-24-20(26)18-7-4-10-23(18)15-21-24)22-11-8-17(9-12-22)13-16-5-2-1-3-6-16/h1-7,10,15,17H,8-9,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.3924  SlogP: 2.21657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616072  Sterimol/B1: 3.16348  Sterimol/B2: 3.28115  Sterimol/B3: 4.60828
  Sterimol/B4: 6.14141  Sterimol/L: 19.149 
 
 Surface and Volume Properties
  Accessible surface: 617.084  Positive charged surface: 391.325  Negative charged surface: 225.759  Volume: 340.75
  Hydrophobic surface: 482.957  Hydrophilic surface: 134.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.