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ENAMINE-ZINC03189522

 MMsINC code: MMs01300632
Type: Neutral
Formula: C19H19BrN2O
SMILES:   Brc1cc(ccc1)-c1noc(c1)C(C)(C)c1ccccc1NC
InChI:   InChI=1/C19H19BrN2O/c1-19(2,15-9-4-5-10-16(15)21-3)18-12-17(22-23-18)13-7-6-8-14(20)11-13/h4-12,21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.278 g/mol  logS: -5.67265  SlogP: 5.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114439  Sterimol/B1: 1.969  Sterimol/B2: 3.36761  Sterimol/B3: 5.4075
  Sterimol/B4: 6.34002  Sterimol/L: 15.8814 
 
 Surface and Volume Properties
  Accessible surface: 583.497  Positive charged surface: 299.943  Negative charged surface: 283.554  Volume: 327
  Hydrophobic surface: 527.088  Hydrophilic surface: 56.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.