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OTAVA-ZINC00672134

 MMsINC code: MMs02556042
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C(N\N=C(\C)/c1cc2c(cc1)cccc2)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C22H21N3O2/c1-3-21(26)23-20-12-10-17(11-13-20)22(27)25-24-15(2)18-9-8-16-6-4-5-7-19(16)14-18/h4-14H,3H2,1-2H3,(H,23,26)(H,25,27)/b24-15-

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Potential Energy
Epot(MMFF94)=129.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -6.13341  SlogP: 4.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032373  Sterimol/B1: 2.71045  Sterimol/B2: 3.62943  Sterimol/B3: 4.07844
  Sterimol/B4: 8.65358  Sterimol/L: 16.4149 
 
 Surface and Volume Properties
  Accessible surface: 643.704  Positive charged surface: 375.056  Negative charged surface: 258.91  Volume: 352.75
  Hydrophobic surface: 520.285  Hydrophilic surface: 123.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.