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CHEMDIV-ZINC02944559

 MMsINC code: MMs00896233
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1cc(CN2CC3CC(C2)CN2C3=CC=CC2=O)c(O)cc1
InChI:   InChI=1/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=86.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -3.60964  SlogP: 3.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323341  Sterimol/B1: 2.77445  Sterimol/B2: 2.96015  Sterimol/B3: 5.66752
  Sterimol/B4: 7.40492  Sterimol/L: 12.0502 
 
 Surface and Volume Properties
  Accessible surface: 530.195  Positive charged surface: 315.429  Negative charged surface: 214.767  Volume: 315.375
  Hydrophobic surface: 457.151  Hydrophilic surface: 73.044
 
 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


MMs00896234
CHEMDIV-ZINC02944559