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MMsINC code: MMs03463145

Type: Neutral
Formula: C₁₉H₂₆ClN₃O

SMILES:

Clc1cc2c3N(CCN(CC=C(C)C)C2CC(C)C)C(=O)Nc3c1

InChI:

InChI=1/C19H26ClN3O/c1-12(2)5-6-22-7-8-23-18-15(17(22)9-13(3)4)10-14(20)11-16(18)21-19(23)24/h5,10-11,13,17H,6-9H2,1-4H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.458 kcal/mol

Physical Properties
Molecular Weight: 347.89 g/mol	logS: -4.97159	SlogP: 5.1564	Reactive groups: 0

Topological Properties
Globularity: 0.134101	Sterimol/B1: 2.54875	Sterimol/B2: 3.88947	Sterimol/B3: 4.88598
Sterimol/B4: 8.37596	Sterimol/L: 14.717

Surface and Volume Properties
Accessible surface: 564.756	Positive charged surface: 349.532	Negative charged surface: 215.224	Volume: 336.875
Hydrophobic surface: 440.795	Hydrophilic surface: 123.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03463146
PUBCHEM-ZINC05962856