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PUBCHEM-ZINC05582224

 MMsINC code: MMs03313673
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)CN1c2c(N(Cc3ccccc3)C1=N)cccc2
InChI:   InChI=1/C26H30N4O/c27-25-29(16-18-6-2-1-3-7-18)22-8-4-5-9-23(22)30(25)17-24(31)28-26-13-19-10-20(14-26)12-21(11-19)15-26/h1-9,19-21,27H,10-17H2,(H,28,31)/b27-25+/t19-,20+,21-,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -6.36228  SlogP: 4.79937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071449  Sterimol/B1: 3.16748  Sterimol/B2: 3.3785  Sterimol/B3: 4.7876
  Sterimol/B4: 7.94384  Sterimol/L: 18.4616 
 
 Surface and Volume Properties
  Accessible surface: 682.958  Positive charged surface: 470.078  Negative charged surface: 212.88  Volume: 413.625
  Hydrophobic surface: 608.529  Hydrophilic surface: 74.429
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.