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CHEMSTAR-ZINC04064026

 MMsINC code: MMs01092630
Type: Neutral
Formula: C29H28N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(cc1)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C29H28N4O2/c34-28-15-14-23-6-4-5-9-26(23)27(28)20-30-31-29(35)24-12-10-22(11-13-24)21-32-16-18-33(19-17-32)25-7-2-1-3-8-25/h1-15,20,34H,16-19,21H2,(H,31,35)/b30-20+

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Potential Energy
Epot(MMFF94)=224.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.569 g/mol  logS: -6.79612  SlogP: 4.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634592  Sterimol/B1: 2.26283  Sterimol/B2: 3.36684  Sterimol/B3: 6.05086
  Sterimol/B4: 7.74087  Sterimol/L: 23.2567 
 
 Surface and Volume Properties
  Accessible surface: 801.508  Positive charged surface: 495.33  Negative charged surface: 294.606  Volume: 457.75
  Hydrophobic surface: 676.522  Hydrophilic surface: 124.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01092631
CHEMSTAR-ZINC04064026