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CHEMDIV-ZINC02498237

 MMsINC code: MMs00881984
Type: Neutral
Formula: C28H34N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN(CC)c1ccccc1)CC(C)C
InChI:   InChI=1/C28H34N4O2/c1-5-31(21-12-7-6-8-13-21)17-11-16-29-27(33)23-19-32(18-20(2)3)28(34)26-25(23)22-14-9-10-15-24(22)30(26)4/h6-10,12-15,19-20H,5,11,16-18H2,1-4H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.606 g/mol  logS: -5.32046  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706303  Sterimol/B1: 2.50937  Sterimol/B2: 5.46692  Sterimol/B3: 7.41717
  Sterimol/B4: 9.08767  Sterimol/L: 19.0958 
 
 Surface and Volume Properties
  Accessible surface: 795.493  Positive charged surface: 534.464  Negative charged surface: 255.725  Volume: 472
  Hydrophobic surface: 676.495  Hydrophilic surface: 118.998
 
 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: 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.