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PUBCHEM-ZINC05967026

 MMsINC code: MMs03466831
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(NCC1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1)c1cccnc1
InChI:   InChI=1/C22H24N4O/c1-26-13-14(10-25-22(27)15-4-3-7-23-11-15)8-18-17-5-2-6-19-21(17)16(12-24-19)9-20(18)26/h2-7,11-12,14,18,20,24H,8-10,13H2,1H3,(H,25,27)/t14-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -2.7754  SlogP: 2.95287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240951  Sterimol/B1: 2.07252  Sterimol/B2: 2.56001  Sterimol/B3: 3.62332
  Sterimol/B4: 8.44383  Sterimol/L: 18.9186 
 
 Surface and Volume Properties
  Accessible surface: 613.362  Positive charged surface: 436.471  Negative charged surface: 173.012  Volume: 354.125
  Hydrophobic surface: 504.135  Hydrophilic surface: 109.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03466832
PUBCHEM-ZINC05967026