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VITASM-ZINC04735569

 MMsINC code: MMs03962090
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1cc(ccc1)C1n2c3c(nc2NC(CCC)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H23N3O3/c1-3-8-17-19(21(27)28-4-2)20(14-9-7-10-15(26)13-14)25-18-12-6-5-11-16(18)23-22(25)24-17/h5-7,9-13,20,26H,3-4,8H2,1-2H3,(H,23,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.69227  SlogP: 4.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325519  Sterimol/B1: 3.12709  Sterimol/B2: 3.60065  Sterimol/B3: 7.44
  Sterimol/B4: 8.62777  Sterimol/L: 14.4926 
 
 Surface and Volume Properties
  Accessible surface: 634.196  Positive charged surface: 403.893  Negative charged surface: 230.303  Volume: 367.5
  Hydrophobic surface: 465.822  Hydrophilic surface: 168.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.