MMsINC Database Search


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MMsINC code: MMs02368659

Type: Ionized
Formula: C₁₉H₂₄ClN₄O+

SMILES:

Clc1cc2nc3c(nc(OC)cc3)c(NCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C19H23ClN4O/c1-4-24(5-2)11-10-21-18-14-7-6-13(20)12-16(14)22-15-8-9-17(25-3)23-19(15)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.887 kcal/mol

Physical Properties
Molecular Weight: 359.881 g/mol	logS: -3.95107	SlogP: 2.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0846385	Sterimol/B1: 2.00048	Sterimol/B2: 3.99611	Sterimol/B3: 5.99399
Sterimol/B4: 8.16081	Sterimol/L: 15.925

Surface and Volume Properties
Accessible surface: 614.261	Positive charged surface: 393.453	Negative charged surface: 215.562	Volume: 354.875
Hydrophobic surface: 495.011	Hydrophilic surface: 119.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02368658
NCID-ZINC01763696