MMsINC Database Search


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MMsINC code: MMs01131344

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CC(C)(C)C

InChI:

InChI=1/C19H24ClN3O2/c1-19(2,3)11-16(24)23-10-4-5-14(12-23)18-21-17(22-25-18)13-6-8-15(20)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0482 kcal/mol

Physical Properties
Molecular Weight: 361.873 g/mol	logS: -6.20136	SlogP: 4.5322	Reactive groups: 0

Topological Properties
Globularity: 0.0559545	Sterimol/B1: 2.14202	Sterimol/B2: 2.94172	Sterimol/B3: 4.96357
Sterimol/B4: 6.80734	Sterimol/L: 19.8875

Surface and Volume Properties
Accessible surface: 632.424	Positive charged surface: 375.718	Negative charged surface: 256.706	Volume: 344.625
Hydrophobic surface: 520.747	Hydrophilic surface: 111.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.