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IBS-ZINC01837445

 MMsINC code: MMs01778601
Type: Neutral
Formula: C14H17BrN2O
SMILES:   Brc1cc2c3c([nH]c2cc1)C(NCCO)CCC3
InChI:   InChI=1/C14H17BrN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(14(10)17-12)16-6-7-18/h4-5,8,13,16-18H,1-3,6-7H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.207 g/mol  logS: -3.04346  SlogP: 2.98517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593279  Sterimol/B1: 2.79427  Sterimol/B2: 3.06831  Sterimol/B3: 3.36111
  Sterimol/B4: 7.25674  Sterimol/L: 15.4937 
 
 Surface and Volume Properties
  Accessible surface: 505.039  Positive charged surface: 305.82  Negative charged surface: 193.407  Volume: 262.25
  Hydrophobic surface: 423.169  Hydrophilic surface: 81.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01778602
IBS-ZINC01837445