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MMsINC code: MMs01497452

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ccccc2O)c(cc1)C

InChI:

InChI=1/C19H22ClN3O2/c1-14-6-7-15(20)12-16(14)21-19(25)13-22-8-10-23(11-9-22)17-4-2-3-5-18(17)24/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.21 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -3.88826	SlogP: 3.11472	Reactive groups: 0

Topological Properties
Globularity: 0.049175	Sterimol/B1: 2.77468	Sterimol/B2: 3.5845	Sterimol/B3: 4.49983
Sterimol/B4: 7.77039	Sterimol/L: 18.3657

Surface and Volume Properties
Accessible surface: 621.673	Positive charged surface: 387.483	Negative charged surface: 234.19	Volume: 339.75
Hydrophobic surface: 536.156	Hydrophilic surface: 85.517

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

MMs01497453
ENAMINE-ZINC03538585