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VITASM-ZINC04735498

 MMsINC code: MMs03962056
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N(CC(=O)N2CCCCC2)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H23N3O2/c27-21(25-12-6-1-7-13-25)15-26-22(17-9-2-3-10-18(17)23(26)28)19-14-24-20-11-5-4-8-16(19)20/h2-5,8-11,14,22,24H,1,6-7,12-13,15H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.42595  SlogP: 3.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144296  Sterimol/B1: 2.48239  Sterimol/B2: 3.33624  Sterimol/B3: 5.90786
  Sterimol/B4: 9.62311  Sterimol/L: 14.8977 
 
 Surface and Volume Properties
  Accessible surface: 633.823  Positive charged surface: 394.028  Negative charged surface: 236.461  Volume: 363.5
  Hydrophobic surface: 534.931  Hydrophilic surface: 98.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.