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OTAVA-ZINC01791928

 MMsINC code: MMs02563713
Type: Neutral
Formula: C28H32N4
SMILES:   n1c2c(nc(Nc3ccc(cc3)CCCC)c1Nc1ccc(cc1)CCCC)cccc2
InChI:   InChI=1/C28H32N4/c1-3-5-9-21-13-17-23(18-14-21)29-27-28(32-26-12-8-7-11-25(26)31-27)30-24-19-15-22(16-20-24)10-6-4-2/h7-8,11-20H,3-6,9-10H2,1-2H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.592 g/mol  logS: -8.5864  SlogP: 7.80214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238236  Sterimol/B1: 2.48532  Sterimol/B2: 2.49446  Sterimol/B3: 4.60704
  Sterimol/B4: 10.232  Sterimol/L: 24.6764 
 
 Surface and Volume Properties
  Accessible surface: 804.365  Positive charged surface: 538.267  Negative charged surface: 266.098  Volume: 450.25
  Hydrophobic surface: 699.341  Hydrophilic surface: 105.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.