MMsINC Database Search


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MMsINC code: MMs00977323

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)cc1

InChI:

InChI=1/C18H17ClN2O3/c1-24-10-9-21-11-12-3-2-4-15(16(12)18(21)23)17(22)20-14-7-5-13(19)6-8-14/h2-8H,9-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0122 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.39434	SlogP: 3.4609	Reactive groups: 0

Topological Properties
Globularity: 0.059851	Sterimol/B1: 2.19376	Sterimol/B2: 2.24304	Sterimol/B3: 5.06523
Sterimol/B4: 9.35799	Sterimol/L: 15.744

Surface and Volume Properties
Accessible surface: 596.613	Positive charged surface: 380.868	Negative charged surface: 215.745	Volume: 313.5
Hydrophobic surface: 538.427	Hydrophilic surface: 58.186

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.