MMsINC Database Search


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MMsINC code: MMs02693263

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)NNC(=O)c2cc(cc(c2)C)C)cc1C

InChI:

InChI=1/C18H19ClN2O3/c1-11-6-12(2)8-14(7-11)18(23)21-20-17(22)10-24-15-4-5-16(19)13(3)9-15/h4-9H,10H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9382 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -5.50282	SlogP: 3.10526	Reactive groups: 0

Topological Properties
Globularity: 0.0048216	Sterimol/B1: 1.969	Sterimol/B2: 2.5123	Sterimol/B3: 2.51577
Sterimol/B4: 7.21394	Sterimol/L: 20.7476

Surface and Volume Properties
Accessible surface: 632.625	Positive charged surface: 340.294	Negative charged surface: 292.331	Volume: 328.75
Hydrophobic surface: 519.205	Hydrophilic surface: 113.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.