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MMsINC code: MMs01860947

Type: Neutral
Formula: C₁₇H₂₁ClN₄O

SMILES:

Clc1cc2c3ncnc(NCCCOCCCC)c3[nH]c2cc1

InChI:

InChI=1/C17H21ClN4O/c1-2-3-8-23-9-4-7-19-17-16-15(20-11-21-17)13-10-12(18)5-6-14(13)22-16/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3828 kcal/mol

Physical Properties
Molecular Weight: 332.835 g/mol	logS: -4.62374	SlogP: 4.3832	Reactive groups: 0

Topological Properties
Globularity: 0.00824533	Sterimol/B1: 2.37561	Sterimol/B2: 2.37578	Sterimol/B3: 3.57185
Sterimol/B4: 6.73271	Sterimol/L: 22.8165

Surface and Volume Properties
Accessible surface: 632.996	Positive charged surface: 427.573	Negative charged surface: 200.011	Volume: 321.875
Hydrophobic surface: 498.82	Hydrophilic surface: 134.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.