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CHEMDIV-ZINC04910706

 MMsINC code: MMs00964461
Type: Neutral
Formula: C26H29N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCC=2CCCCC=2)cc1
InChI:   InChI=1/C26H29N3O2/c1-2-31-21-14-12-20(13-15-21)28-25-18-23(22-10-6-7-11-24(22)29-25)26(30)27-17-16-19-8-4-3-5-9-19/h6-8,10-15,18H,2-5,9,16-17H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.39607  SlogP: 5.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207157  Sterimol/B1: 2.62921  Sterimol/B2: 3.34131  Sterimol/B3: 3.53359
  Sterimol/B4: 9.22113  Sterimol/L: 23.5634 
 
 Surface and Volume Properties
  Accessible surface: 763.604  Positive charged surface: 514.01  Negative charged surface: 244.188  Volume: 420.25
  Hydrophobic surface: 647.046  Hydrophilic surface: 116.558
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.