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MMsINC code: MMs03782396

Type: Neutral
Formula: C₁₇H₂₃ClN₄O₂

SMILES:

Clc1nc2n(cnc2c(NC2CCCCC2)c1)C1OC(CC1)CO

InChI:

InChI=1/C17H23ClN4O2/c18-14-8-13(20-11-4-2-1-3-5-11)16-17(21-14)22(10-19-16)15-7-6-12(9-23)24-15/h8,10-12,15,23H,1-7,9H2,(H,20,21)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0205 kcal/mol

Physical Properties
Molecular Weight: 350.85 g/mol	logS: -4.36387	SlogP: 3.5947	Reactive groups: 0

Topological Properties
Globularity: 0.0424295	Sterimol/B1: 2.83195	Sterimol/B2: 4.2356	Sterimol/B3: 4.52684
Sterimol/B4: 5.28907	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 607.497	Positive charged surface: 427.514	Negative charged surface: 179.984	Volume: 326.125
Hydrophobic surface: 490.604	Hydrophilic surface: 116.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.