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ENAMINE-ZINC04427964

 MMsINC code: MMs01539275
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(N)N1N=C\2C(CCC/C/2=C\c2ccccc2)C1c1ccccc1
InChI:   InChI=1/C21H21N3O/c22-21(25)24-20(16-10-5-2-6-11-16)18-13-7-12-17(19(18)23-24)14-15-8-3-1-4-9-15/h1-6,8-11,14,18,20H,7,12-13H2,(H2,22,25)/b17-14+/t18-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -4.84665  SlogP: 4.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150527  Sterimol/B1: 3.64723  Sterimol/B2: 3.91665  Sterimol/B3: 5.20505
  Sterimol/B4: 6.76188  Sterimol/L: 15.2626 
 
 Surface and Volume Properties
  Accessible surface: 578.616  Positive charged surface: 362.959  Negative charged surface: 215.656  Volume: 326.75
  Hydrophobic surface: 467.927  Hydrophilic surface: 110.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.