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PUBCHEM-ZINC02131382

 MMsINC code: MMs02874372
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1c1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C25H25N3O2/c1-2-12-27-16-21(19-8-4-6-10-23(19)27)20-14-24(29)28(25(20)30)13-11-17-15-26-22-9-5-3-7-18(17)22/h3-10,15-16,20,26H,2,11-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.61128  SlogP: 4.88417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782814  Sterimol/B1: 2.18051  Sterimol/B2: 3.56438  Sterimol/B3: 4.66788
  Sterimol/B4: 9.66734  Sterimol/L: 19.2385 
 
 Surface and Volume Properties
  Accessible surface: 689.362  Positive charged surface: 413.835  Negative charged surface: 266.665  Volume: 398
  Hydrophobic surface: 547.088  Hydrophilic surface: 142.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.