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ENAMINE-ZINC07191859

 MMsINC code: MMs01724333
Type: Neutral
Formula: C21H22BrN3O
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H22BrN3O/c22-18-6-7-20-23-19(13-21(26)25(20)14-18)15-24-10-8-17(9-11-24)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2

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Potential Energy
Epot(MMFF94)=68.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.331 g/mol  logS: -5.61514  SlogP: 3.98067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109931  Sterimol/B1: 2.76951  Sterimol/B2: 3.91382  Sterimol/B3: 4.92304
  Sterimol/B4: 7.81049  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 645.938  Positive charged surface: 359.457  Negative charged surface: 286.481  Volume: 364.25
  Hydrophobic surface: 580.155  Hydrophilic surface: 65.783
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01724334
ENAMINE-ZINC07191859