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VITASM-ZINC04816512

 MMsINC code: MMs03966569
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccc(cc1)C)CCCC
InChI:   InChI=1/C23H26N4O/c1-3-4-10-22(28)26-20(18-8-6-5-7-9-18)15-21(27-23(26)24-16-25-27)19-13-11-17(2)12-14-19/h5-9,11-14,16,20-21H,3-4,10,15H2,1-2H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.17513  SlogP: 5.03512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115906  Sterimol/B1: 3.28886  Sterimol/B2: 3.30468  Sterimol/B3: 4.63494
  Sterimol/B4: 9.21403  Sterimol/L: 17.5506 
 
 Surface and Volume Properties
  Accessible surface: 665.095  Positive charged surface: 454.544  Negative charged surface: 210.55  Volume: 376.625
  Hydrophobic surface: 571.108  Hydrophilic surface: 93.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.