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CHEMDIV-ZINC06752872

 MMsINC code: MMs01016061
Type: Neutral
Formula: C26H23N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCc1ccccc1)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C26H23N3O2/c1-17-11-13-19(14-12-17)25-22-23(20-9-5-6-10-21(20)30)27-28-24(22)26(31)29(25)16-15-18-7-3-2-4-8-18/h2-14,25,30H,15-16H2,1H3,(H,27,28)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=121.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.2408  SlogP: 4.97409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1412  Sterimol/B1: 2.06264  Sterimol/B2: 3.08293  Sterimol/B3: 5.80877
  Sterimol/B4: 10.1372  Sterimol/L: 18.022 
 
 Surface and Volume Properties
  Accessible surface: 685.687  Positive charged surface: 401.229  Negative charged surface: 284.458  Volume: 400.875
  Hydrophobic surface: 546.759  Hydrophilic surface: 138.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.