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PUBCHEM-ZINC03735287

 MMsINC code: MMs03063453
Type: Neutral
Formula: C18H16BrClN2O
SMILES:   Brc1cc(C2NCCc3c2[nH]c2c3cc(Cl)cc2)c(OC)cc1
InChI:   InChI=1/C18H16BrClN2O/c1-23-16-5-2-10(19)8-14(16)17-18-12(6-7-21-17)13-9-11(20)3-4-15(13)22-18/h2-5,8-9,17,21-22H,6-7H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.696 g/mol  logS: -5.39503  SlogP: 4.92297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187473  Sterimol/B1: 2.40799  Sterimol/B2: 2.71815  Sterimol/B3: 7.47097
  Sterimol/B4: 7.76546  Sterimol/L: 14.6611 
 
 Surface and Volume Properties
  Accessible surface: 580.378  Positive charged surface: 294.315  Negative charged surface: 280.654  Volume: 320.875
  Hydrophobic surface: 553.734  Hydrophilic surface: 26.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063454
PUBCHEM-ZINC03735287