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CHEMDIV-ZINC04564875

MMsINC code: MMs00937833

Type: Ionized
Formula: C₂₂H₂₃ClFN₄O+

SMILES:

Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CC[NH+](CC2)CC)ccc1F

InChI:

InChI=1/C22H22ClFN4O/c1-2-27-9-11-28(12-10-27)21-17-6-4-3-5-16(17)18(14-25-21)22(29)26-15-7-8-20(24)19(23)13-15/h3-8,13-14H,2,9-12H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.729 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -5.5921	SlogP: 3.0044	Reactive groups: 0

Topological Properties
Globularity: 0.051007	Sterimol/B1: 2.60125	Sterimol/B2: 3.05999	Sterimol/B3: 4.72807
Sterimol/B4: 6.99683	Sterimol/L: 20.8306

Surface and Volume Properties
Accessible surface: 676.102	Positive charged surface: 412.973	Negative charged surface: 253.987	Volume: 388.125
Hydrophobic surface: 576.309	Hydrophilic surface: 99.793

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

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Parent related molecule:

MMs00937832
CHEMDIV-ZINC04564875