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CHEMDIV-ZINC04910667

 MMsINC code: MMs00964441
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C25H29N3O2/c1-3-30-19-14-12-18(13-15-19)26-24-16-21(20-9-5-7-11-23(20)27-24)25(29)28-22-10-6-4-8-17(22)2/h5,7,9,11-17,22H,3-4,6,8,10H2,1-2H3,(H,26,27)(H,28,29)/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.10163  SlogP: 5.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329362  Sterimol/B1: 3.42552  Sterimol/B2: 3.5495  Sterimol/B3: 4.23473
  Sterimol/B4: 8.45233  Sterimol/L: 21.437 
 
 Surface and Volume Properties
  Accessible surface: 717.304  Positive charged surface: 483.883  Negative charged surface: 228.584  Volume: 406.25
  Hydrophobic surface: 610.988  Hydrophilic surface: 106.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.