MMsINC Database Search


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MMsINC code: MMs01366659

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC)=O

InChI:

InChI=1/C20H17ClN2O3/c1-2-22-19(24)12-26-20(25)16-11-18(13-7-9-14(21)10-8-13)23-17-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3126 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.9844	SlogP: 3.8481	Reactive groups: 0

Topological Properties
Globularity: 0.00661234	Sterimol/B1: 2.47913	Sterimol/B2: 2.54691	Sterimol/B3: 7.64003
Sterimol/B4: 7.6414	Sterimol/L: 16.9249

Surface and Volume Properties
Accessible surface: 644.389	Positive charged surface: 345.888	Negative charged surface: 286.845	Volume: 339
Hydrophobic surface: 518.546	Hydrophilic surface: 125.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.