MMsINC Database Search


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MMsINC code: MMs02635587

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1c(cc(OCC(=O)NNC(=O)c2cc(ccc2)C)cc1C)C

InChI:

InChI=1/C18H19ClN2O3/c1-11-5-4-6-14(7-11)18(23)21-20-16(22)10-24-15-8-12(2)17(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)=100.875 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -5.18937	SlogP: 3.10526	Reactive groups: 0

Topological Properties
Globularity: 0.00476238	Sterimol/B1: 2.51234	Sterimol/B2: 2.51509	Sterimol/B3: 3.62057
Sterimol/B4: 5.63999	Sterimol/L: 20.7482

Surface and Volume Properties
Accessible surface: 626.147	Positive charged surface: 340.239	Negative charged surface: 285.907	Volume: 326.875
Hydrophobic surface: 512.603	Hydrophilic surface: 113.544

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.