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CHEMDIV-ZINC03957824

 MMsINC code: MMs00921685
Type: Neutral
Formula: C28H34N4O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NCCCN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C28H34N4O3/c1-35-18-17-32-26(23-19-30-24-12-5-4-9-20(23)24)25(21-10-2-3-11-22(21)28(32)34)27(33)29-13-8-16-31-14-6-7-15-31/h2-5,9-12,19,25-26,30H,6-8,13-18H2,1H3,(H,29,33)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.605 g/mol  logS: -4.5085  SlogP: 3.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158908  Sterimol/B1: 2.24083  Sterimol/B2: 3.638  Sterimol/B3: 7.9788
  Sterimol/B4: 10.642  Sterimol/L: 19.3209 
 
 Surface and Volume Properties
  Accessible surface: 784.833  Positive charged surface: 582.912  Negative charged surface: 198.395  Volume: 476
  Hydrophobic surface: 707.829  Hydrophilic surface: 77.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00921686
CHEMDIV-ZINC03957824