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VITASM-ZINC04734626

 MMsINC code: MMs03961770
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(CC(=O)NCCOC)C(c2c1cccc2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23N3O3/c1-24-13-18(15-7-5-6-10-19(15)24)21-16-8-3-4-9-17(16)22(27)25(21)14-20(26)23-11-12-28-2/h3-10,13,21H,11-12,14H2,1-2H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.81444  SlogP: 2.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160171  Sterimol/B1: 2.18746  Sterimol/B2: 3.36648  Sterimol/B3: 7.74388
  Sterimol/B4: 9.28074  Sterimol/L: 15.8803 
 
 Surface and Volume Properties
  Accessible surface: 673.026  Positive charged surface: 463.675  Negative charged surface: 205.459  Volume: 371.375
  Hydrophobic surface: 581.075  Hydrophilic surface: 91.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.