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PUBCHEM-ZINC05934063

 MMsINC code: MMs03451902
Type: Neutral
Formula: C26H34N4
SMILES:   N12C(CCCC1)C(CCC2)CNc1c2c(CCCC2)c(N=Nc2ccccc2)cc1
InChI:   InChI=1/C26H34N4/c1-2-10-21(11-3-1)28-29-25-16-15-24(22-12-4-5-13-23(22)25)27-19-20-9-8-18-30-17-7-6-14-26(20)30/h1-3,10-11,15-16,20,26-27H,4-9,12-14,17-19H2/b29-28+/t20-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.586 g/mol  logS: -5.60423  SlogP: 6.65714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058155  Sterimol/B1: 3.48761  Sterimol/B2: 4.15641  Sterimol/B3: 4.43446
  Sterimol/B4: 9.40797  Sterimol/L: 19.0937 
 
 Surface and Volume Properties
  Accessible surface: 717.163  Positive charged surface: 513.289  Negative charged surface: 203.874  Volume: 421.375
  Hydrophobic surface: 712.843  Hydrophilic surface: 4.3200000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs03451903
PUBCHEM-ZINC05934063