MMsINC Database Search


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MMsINC code: MMs00334011

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)C(C)C)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C19H22ClN3O3/c1-13(2)18(24)21-14-5-6-16(15(20)12-14)22-7-9-23(10-8-22)19(25)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.908 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -4.39446	SlogP: 3.4899	Reactive groups: 0

Topological Properties
Globularity: 0.0685107	Sterimol/B1: 2.81976	Sterimol/B2: 3.42312	Sterimol/B3: 4.80471
Sterimol/B4: 6.47656	Sterimol/L: 19.31

Surface and Volume Properties
Accessible surface: 638.175	Positive charged surface: 390.117	Negative charged surface: 248.058	Volume: 350.5
Hydrophobic surface: 518.399	Hydrophilic surface: 119.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.