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VITASM-ZINC04731408

 MMsINC code: MMs03961334
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(CC(=O)NCCC(C)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H27N3O2/c1-15(2)12-13-25-21(28)14-27-23(17-8-4-5-9-18(17)24(27)29)22-16(3)26-20-11-7-6-10-19(20)22/h4-11,15,23,26H,12-14H2,1-3H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.6506  SlogP: 4.27932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186771  Sterimol/B1: 2.29134  Sterimol/B2: 2.3769  Sterimol/B3: 7.89933
  Sterimol/B4: 8.22048  Sterimol/L: 17.398 
 
 Surface and Volume Properties
  Accessible surface: 658.992  Positive charged surface: 436.009  Negative charged surface: 222.132  Volume: 390.375
  Hydrophobic surface: 526.461  Hydrophilic surface: 132.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.