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MMsINC code: MMs01498419

Type: Tautomer
Formula: C₂₀H₂₁ClN₄O₃

SMILES:

Clc1cc(OC)c(NC(=O)CN(CC=2NC(=O)c3c(N=2)cccc3)C)cc1C

InChI:

InChI=1/C20H21ClN4O3/c1-12-8-16(17(28-3)9-14(12)21)23-19(26)11-25(2)10-18-22-15-7-5-4-6-13(15)20(27)24-18/h4-9H,10-11H2,1-3H3,(H,23,26)(H,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.949 kcal/mol

Physical Properties
Molecular Weight: 400.866 g/mol	logS: -5.03091	SlogP: 3.00092	Reactive groups: 0

Topological Properties
Globularity: 0.0288543	Sterimol/B1: 1.969	Sterimol/B2: 2.27416	Sterimol/B3: 4.10769
Sterimol/B4: 8.37451	Sterimol/L: 18.393

Surface and Volume Properties
Accessible surface: 669.456	Positive charged surface: 438.079	Negative charged surface: 231.377	Volume: 365.5
Hydrophobic surface: 549.904	Hydrophilic surface: 119.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs01498418
ENAMINE-ZINC03539666