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NCID-ZINC04887718

 MMsINC code: MMs02413021
Type: Ionized
Formula: C22H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(O)cc3)c(NC(CCC[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C22H28ClN3O/c1-4-26(5-2)12-6-7-15(3)24-22-18-10-8-16(23)13-21(18)25-20-11-9-17(27)14-19(20)22/h8-11,13-15,27H,4-7,12H2,1-3H3,(H,24,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.947 g/mol  logS: -5.24757  SlogP: 4.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134277  Sterimol/B1: 3.77979  Sterimol/B2: 5.51275  Sterimol/B3: 6.18152
  Sterimol/B4: 8.17159  Sterimol/L: 16.9422 
 
 Surface and Volume Properties
  Accessible surface: 684.962  Positive charged surface: 427.32  Negative charged surface: 251.206  Volume: 393.5
  Hydrophobic surface: 529.782  Hydrophilic surface: 155.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02413020
NCID-ZINC04887718