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MMsINC code: MMs03046421

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)Cc2ncccc2)c(OC)cc1

InChI:

InChI=1/C20H21ClN4O/c1-26-19-9-8-14(21)12-18(19)25-20-16(7-3-5-11-23-20)17(24-25)13-15-6-2-4-10-22-15/h2,4,6,8-10,12,23H,3,5,7,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.659 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -3.86922	SlogP: 4.26824	Reactive groups: 0

Topological Properties
Globularity: 0.126566	Sterimol/B1: 2.15437	Sterimol/B2: 3.03878	Sterimol/B3: 4.61569
Sterimol/B4: 10.3987	Sterimol/L: 14.4178

Surface and Volume Properties
Accessible surface: 619.682	Positive charged surface: 421.637	Negative charged surface: 198.045	Volume: 348.25
Hydrophobic surface: 592.416	Hydrophilic surface: 27.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.