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IFLAB-ZINC04279500

 MMsINC code: MMs02035535
Type: Neutral
Formula: C20H21N3O3
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C20H21N3O3/c1-11-4-5-12(2)16(10-11)22-19(25)17-13(3)21-20(26)23-18(17)14-6-8-15(24)9-7-14/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.37826  SlogP: 3.37114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288985  Sterimol/B1: 2.10531  Sterimol/B2: 6.10522  Sterimol/B3: 6.3238
  Sterimol/B4: 7.09933  Sterimol/L: 14.4543 
 
 Surface and Volume Properties
  Accessible surface: 589.274  Positive charged surface: 348.41  Negative charged surface: 240.865  Volume: 336.375
  Hydrophobic surface: 423.271  Hydrophilic surface: 166.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.