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CHEMDIV-ZINC04760895

 MMsINC code: MMs00948347
Type: Neutral
Formula: C29H32N4O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C29H32N4O2/c1-4-33(22-12-9-11-21(2)19-22)18-10-17-30-29(34)25-20-31-28(24-14-6-5-13-23(24)25)32-26-15-7-8-16-27(26)35-3/h5-9,11-16,19-20H,4,10,17-18H2,1-3H3,(H,30,34)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.601 g/mol  logS: -6.85736  SlogP: 5.94182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578759  Sterimol/B1: 2.51194  Sterimol/B2: 6.32045  Sterimol/B3: 7.69751
  Sterimol/B4: 7.76097  Sterimol/L: 21.7194 
 
 Surface and Volume Properties
  Accessible surface: 825.188  Positive charged surface: 560.565  Negative charged surface: 253.153  Volume: 476.5
  Hydrophobic surface: 734.153  Hydrophilic surface: 91.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.