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PUBCHEM-ZINC04213391

 MMsINC code: MMs03101749
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(C(=O)CNC(=O)N(CCCC)CC(=O)N1c2c(-n3c(ccc3)C1c1cc(ccc1)C)ccc
c2)CC
InChI:   InChI=1/C29H34N4O4/c1-4-6-16-31(29(36)30-19-27(35)37-5-2)20-26(34)33-24-14-8-7-13-23(24)32-17-10-15-25(32)28(33)22-12-9-11-21(3)18-22/h7-15,17-18,28H,4-6,16,19-20H2,1-3H3,(H,30,36)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.84659  SlogP: 4.69202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225988  Sterimol/B1: 2.37986  Sterimol/B2: 5.80387  Sterimol/B3: 7.44525
  Sterimol/B4: 10.5418  Sterimol/L: 19.8426 
 
 Surface and Volume Properties
  Accessible surface: 856.177  Positive charged surface: 548.699  Negative charged surface: 307.478  Volume: 495.75
  Hydrophobic surface: 697.481  Hydrophilic surface: 158.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.