MMsINC Database Search


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MMsINC code: MMs00408406

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(=O)C(C)(C)C)CC=C

InChI:

InChI=1/C17H20ClN3O2/c1-5-10-21(16(22)17(2,3)4)11-14-19-15(20-23-14)12-6-8-13(18)9-7-12/h5-9H,1,10-11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.349 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.06706	SlogP: 4.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0849265	Sterimol/B1: 2.4323	Sterimol/B2: 3.93688	Sterimol/B3: 4.23872
Sterimol/B4: 7.97846	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 587.085	Positive charged surface: 306.377	Negative charged surface: 280.708	Volume: 315.5
Hydrophobic surface: 421.521	Hydrophilic surface: 165.564

Pharmacophoric Properties
Hydrogen bond donors: 0	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.