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PUBCHEM-ZINC06399190

 MMsINC code: MMs03707224
Type: Neutral
Formula: C19H20BrN3O2
SMILES:   Brc1cc(C(=O)c2ccccc2)c(NCC(=O)N2CCNCC2)cc1
InChI:   InChI=1/C19H20BrN3O2/c20-15-6-7-17(22-13-18(24)23-10-8-21-9-11-23)16(12-15)19(25)14-4-2-1-3-5-14/h1-7,12,21-22H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.292 g/mol  logS: -4.3269  SlogP: 2.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973198  Sterimol/B1: 2.57119  Sterimol/B2: 3.12061  Sterimol/B3: 5.3835
  Sterimol/B4: 10.4071  Sterimol/L: 14.6125 
 
 Surface and Volume Properties
  Accessible surface: 624.438  Positive charged surface: 360.514  Negative charged surface: 263.924  Volume: 347
  Hydrophobic surface: 530.882  Hydrophilic surface: 93.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03707225
PUBCHEM-ZINC06399190