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PUBCHEM-ZINC06680560

 MMsINC code: MMs03838033
Type: Neutral
Formula: C25H27N4O2+
SMILES:   OC(CNc1[n+](c2c([nH]1)cccc2)CC(=O)NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H26N4O2/c1-18(30)16-26-25-27-21-14-8-9-15-22(21)29(25)17-23(31)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,24,30H,16-17H2,1H3,(H2,26,27,28,31)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -5.90544  SlogP: 3.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109324  Sterimol/B1: 2.56316  Sterimol/B2: 4.11865  Sterimol/B3: 4.83824
  Sterimol/B4: 11.2495  Sterimol/L: 15.0191 
 
 Surface and Volume Properties
  Accessible surface: 737.625  Positive charged surface: 460.335  Negative charged surface: 277.289  Volume: 416.125
  Hydrophobic surface: 599.232  Hydrophilic surface: 138.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules: no related molecules available.