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CHEMDIV-ZINC04910672

 MMsINC code: MMs00964444
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)=99.6845 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: 0.0506453  Sterimol/B1: 3.7396  Sterimol/B2: 4.34899  Sterimol/B3: 4.53686
  Sterimol/B4: 8.69564  Sterimol/L: 19.4214 
 
 Surface and Volume Properties
  Accessible surface: 710.383  Positive charged surface: 476.81  Negative charged surface: 228.737  Volume: 408
  Hydrophobic surface: 607.866  Hydrophilic surface: 102.517
 
 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.