MMsINC Database Search


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MMsINC code: MMs01525943

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ncccc1C(OCC(=O)N(C)C1CCCCC1)=O

InChI:

InChI=1/C15H19ClN2O3/c1-18(11-6-3-2-4-7-11)13(19)10-21-15(20)12-8-5-9-17-14(12)16/h5,8-9,11H,2-4,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3169 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -3.09174	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0467867	Sterimol/B1: 2.55756	Sterimol/B2: 3.6225	Sterimol/B3: 3.62687
Sterimol/B4: 6.51752	Sterimol/L: 17.3575

Surface and Volume Properties
Accessible surface: 551.459	Positive charged surface: 364.979	Negative charged surface: 186.48	Volume: 290.75
Hydrophobic surface: 467.173	Hydrophilic surface: 84.286

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.