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PUBCHEM-ZINC00653592

 MMsINC code: MMs02720951
Type: Neutral
Formula: C29H30N4O
SMILES:   O=C(Nc1ccc(cc1)CN1CCCCC1)c1c(nn(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H30N4O/c1-22-27(28(24-11-5-2-6-12-24)31-33(22)26-13-7-3-8-14-26)29(34)30-25-17-15-23(16-18-25)21-32-19-9-4-10-20-32/h2-3,5-8,11-18H,4,9-10,19-21H2,1H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.586 g/mol  logS: -6.84295  SlogP: 6.35232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398134  Sterimol/B1: 3.2753  Sterimol/B2: 3.71434  Sterimol/B3: 4.61293
  Sterimol/B4: 10.2582  Sterimol/L: 21.0883 
 
 Surface and Volume Properties
  Accessible surface: 778.664  Positive charged surface: 485.517  Negative charged surface: 293.147  Volume: 461.125
  Hydrophobic surface: 716.706  Hydrophilic surface: 61.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs02720952
PUBCHEM-ZINC00653592