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CHEMDIV-ZINC02469382

 MMsINC code: MMs00879045
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N3O2/c1-27-22(19-14-25-20-13-7-6-10-16(19)20)21(23(28)26-15-8-2-3-9-15)17-11-4-5-12-18(17)24(27)29/h4-7,10-15,21-22,25H,2-3,8-9H2,1H3,(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.66974  SlogP: 4.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110446  Sterimol/B1: 2.5026  Sterimol/B2: 5.55235  Sterimol/B3: 5.77709
  Sterimol/B4: 6.71711  Sterimol/L: 15.5778 
 
 Surface and Volume Properties
  Accessible surface: 627.773  Positive charged surface: 406.247  Negative charged surface: 219.03  Volume: 377.625
  Hydrophobic surface: 545.22  Hydrophilic surface: 82.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.