MMsINC Database Search


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MMsINC code: MMs01199215

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21ClN2O2/c1-25-11-10-22-20(24)12-17(14-6-8-15(21)9-7-14)18-13-23-19-5-3-2-4-16(18)19/h2-9,13,17,23H,10-12H2,1H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6982 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.28369	SlogP: 4.1059	Reactive groups: 0

Topological Properties
Globularity: 0.141474	Sterimol/B1: 2.82683	Sterimol/B2: 3.13326	Sterimol/B3: 5.18451
Sterimol/B4: 9.4863	Sterimol/L: 17.1739

Surface and Volume Properties
Accessible surface: 639.707	Positive charged surface: 397.8	Negative charged surface: 237.782	Volume: 342.125
Hydrophobic surface: 559.99	Hydrophilic surface: 79.717

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