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NCID-ZINC03873935

 MMsINC code: MMs02381634
Type: Ionized
Formula: C26H32Cl2N5O3+
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CC[NH+](CC2)C(C)C)cc1)Cn1n
cnc1
InChI:   InChI=1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/p+1/t23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.48 g/mol  logS: -6.05284  SlogP: 3.6235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642262  Sterimol/B1: 2.37068  Sterimol/B2: 6.17691  Sterimol/B3: 6.91226
  Sterimol/B4: 7.73841  Sterimol/L: 21.7741 
 
 Surface and Volume Properties
  Accessible surface: 835.032  Positive charged surface: 535.728  Negative charged surface: 299.304  Volume: 498.5
  Hydrophobic surface: 695.304  Hydrophilic surface: 139.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02381633
NCID-ZINC03873935