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PUBCHEM-ZINC03125056

 MMsINC code: MMs02997607
Type: Neutral
Formula: C25H25N3O
SMILES:   O(C)c1ccc(cc1)-c1nnc(n1CCCC)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-3-4-18-28-24(26-27-25(28)22-14-16-23(29-2)17-15-22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -8.76967  SlogP: 6.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377717  Sterimol/B1: 2.4446  Sterimol/B2: 2.47928  Sterimol/B3: 4.83935
  Sterimol/B4: 8.66655  Sterimol/L: 21.1113 
 
 Surface and Volume Properties
  Accessible surface: 681.793  Positive charged surface: 405.526  Negative charged surface: 266.764  Volume: 394.125
  Hydrophobic surface: 609.332  Hydrophilic surface: 72.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.