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PUBCHEM-ZINC03188027

 MMsINC code: MMs03006259
Type: Neutral
Formula: C34H27N5O
SMILES:   O=C/1N(NC(=C)\C\1=C/c1cn(nc1-c1cc2c3c(n(c2cc1)CC)cccc3)-c1cc
ccc1)c1ccccc1
InChI:   InChI=1/C34H27N5O/c1-3-37-31-17-11-10-16-28(31)30-20-24(18-19-32(30)37)33-25(22-38(36-33)26-12-6-4-7-13-26)21-29-23(2)35-39(34(29)40)27-14-8-5-9-15-27/h4-22,35H,2-3H2,1H3/b29-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.624 g/mol  logS: -9.07909  SlogP: 7.382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046889  Sterimol/B1: 2.03361  Sterimol/B2: 2.71751  Sterimol/B3: 5.56994
  Sterimol/B4: 13.8253  Sterimol/L: 20.7274 
 
 Surface and Volume Properties
  Accessible surface: 845.856  Positive charged surface: 450.246  Negative charged surface: 384.689  Volume: 514.25
  Hydrophobic surface: 729.601  Hydrophilic surface: 116.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.