MMsINC Database Search


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MMsINC code: MMs01131343

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.199 kcal/mol

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

Topological Properties
Globularity: 0.0559833	Sterimol/B1: 2.39078	Sterimol/B2: 2.60251	Sterimol/B3: 4.50494
Sterimol/B4: 7.35815	Sterimol/L: 19.8883

Surface and Volume Properties
Accessible surface: 629.696	Positive charged surface: 374.184	Negative charged surface: 255.512	Volume: 343.75
Hydrophobic surface: 518.261	Hydrophilic surface: 111.435

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.