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CHEMBRIDGE-ZINC00652467

 MMsINC code: MMs00638011
Type: Neutral
Formula: C28H28N4O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N2CCC(CC2)CNC(=O)c2c(noc2C)-c2ccccc2)c
1C
InChI:   InChI=1/C28H28N4O4/c1-18-23(25(30-35-18)21-9-5-3-6-10-21)27(33)29-17-20-13-15-32(16-14-20)28(34)24-19(2)36-31-26(24)22-11-7-4-8-12-22/h3-12,20H,13-17H2,1-2H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -6.70404  SlogP: 4.89564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124757  Sterimol/B1: 2.34909  Sterimol/B2: 3.37431  Sterimol/B3: 6.52049
  Sterimol/B4: 9.74011  Sterimol/L: 18.0046 
 
 Surface and Volume Properties
  Accessible surface: 790.205  Positive charged surface: 430.413  Negative charged surface: 359.792  Volume: 465.625
  Hydrophobic surface: 681.166  Hydrophilic surface: 109.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.