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IBS-ZINC02225308

 MMsINC code: MMs01808352
Type: Ionized
Formula: C22H29ClN5O+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CC[NH+](CC1)CCO)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H28ClN5O/c1-22(2,3)19-14-20(27-10-8-26(9-11-27)12-13-29)28-21(25-19)18(15-24-28)16-4-6-17(23)7-5-16/h4-7,14-15,29H,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.961 g/mol  logS: -4.74903  SlogP: 2.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593438  Sterimol/B1: 3.18385  Sterimol/B2: 3.47027  Sterimol/B3: 3.81941
  Sterimol/B4: 8.53109  Sterimol/L: 19.9439 
 
 Surface and Volume Properties
  Accessible surface: 703.404  Positive charged surface: 493.217  Negative charged surface: 210.187  Volume: 408.25
  Hydrophobic surface: 572.813  Hydrophilic surface: 130.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01808351
IBS-ZINC02225308