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IBS-ZINC01242882

 MMsINC code: MMs01763312
Type: Ionized
Formula: C23H27BrN3O2+
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CC[NH+]2CCCC2)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/p+1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=78.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.392 g/mol  logS: -5.21029  SlogP: 3.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122443  Sterimol/B1: 2.21681  Sterimol/B2: 2.43019  Sterimol/B3: 6.26099
  Sterimol/B4: 14.0484  Sterimol/L: 16.0286 
 
 Surface and Volume Properties
  Accessible surface: 743.509  Positive charged surface: 483.131  Negative charged surface: 260.379  Volume: 416.5
  Hydrophobic surface: 675.676  Hydrophilic surface: 67.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01763311
IBS-ZINC01242882