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IBS-ZINC02432571

 MMsINC code: MMs01862376
Type: Neutral
Formula: C22H21N3O3
SMILES:   Oc1c(cc(cc1C)C)-c1n[nH]c2c1C(N(CC=C)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C22H21N3O3/c1-4-8-25-20(14-6-5-7-15(26)11-14)17-18(23-24-19(17)22(25)28)16-10-12(2)9-13(3)21(16)27/h4-7,9-11,20,26-27H,1,8H2,2-3H3,(H,23,24)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.70618  SlogP: 3.93144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28612  Sterimol/B1: 2.30271  Sterimol/B2: 4.1363  Sterimol/B3: 7.73921
  Sterimol/B4: 8.40539  Sterimol/L: 14.6857 
 
 Surface and Volume Properties
  Accessible surface: 625.82  Positive charged surface: 378.854  Negative charged surface: 246.967  Volume: 361.25
  Hydrophobic surface: 391.379  Hydrophilic surface: 234.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.