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CHEMBLOCK-ZINC00052508

 MMsINC code: MMs00489791
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1)CC
InChI:   InChI=1/C19H18N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12,15,17,21H,2H2,1H3/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=115.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.40135  SlogP: 2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106659  Sterimol/B1: 2.96961  Sterimol/B2: 3.20644  Sterimol/B3: 4.49776
  Sterimol/B4: 8.15438  Sterimol/L: 16.4828 
 
 Surface and Volume Properties
  Accessible surface: 589.878  Positive charged surface: 353.357  Negative charged surface: 236.521  Volume: 311.375
  Hydrophobic surface: 468.7  Hydrophilic surface: 121.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.