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IBS-ZINC01242882

 MMsINC code: MMs01763311
Type: Neutral
Formula: C23H26BrN3O2
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CCN2CCCC2)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C23H26BrN3O2/c1-29-20-10-6-18(7-11-20)22-16-21(17-4-8-19(24)9-5-17)25-27(22)23(28)12-15-26-13-2-3-14-26/h4-11,22H,2-3,12-16H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=95.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.384 g/mol  logS: -5.23468  SlogP: 4.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11761  Sterimol/B1: 2.02033  Sterimol/B2: 2.47693  Sterimol/B3: 6.38936
  Sterimol/B4: 14.5701  Sterimol/L: 15.9426 
 
 Surface and Volume Properties
  Accessible surface: 734.028  Positive charged surface: 471.923  Negative charged surface: 262.105  Volume: 412
  Hydrophobic surface: 688.725  Hydrophilic surface: 45.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01763312
IBS-ZINC01242882