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MMsINC code: MMs01005930

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2CCC)c(OC)cc1

InChI:

InChI=1/C19H21ClN4O2/c1-3-11-24-17(22-14-5-4-10-21-19(14)24)8-9-18(25)23-15-12-13(20)6-7-16(15)26-2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1795 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -4.73636	SlogP: 4.34097	Reactive groups: 0

Topological Properties
Globularity: 0.0451388	Sterimol/B1: 2.32063	Sterimol/B2: 2.46207	Sterimol/B3: 4.35819
Sterimol/B4: 8.93426	Sterimol/L: 17.5808

Surface and Volume Properties
Accessible surface: 657.447	Positive charged surface: 433.006	Negative charged surface: 224.441	Volume: 351
Hydrophobic surface: 558.621	Hydrophilic surface: 98.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.