MMsINC Database Search


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MMsINC code: MMs00977379

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)c1c2c(CN(CCOC)C2=O)ccc1

InChI:

InChI=1/C18H17ClN2O3/c1-24-10-9-21-11-12-5-4-6-13(16(12)18(21)23)17(22)20-15-8-3-2-7-14(15)19/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)=101.6 kcal/mol

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

Topological Properties
Globularity: 0.0601237	Sterimol/B1: 2.176	Sterimol/B2: 2.24747	Sterimol/B3: 5.05794
Sterimol/B4: 9.27495	Sterimol/L: 15.2043

Surface and Volume Properties
Accessible surface: 591.23	Positive charged surface: 382.762	Negative charged surface: 208.468	Volume: 314.5
Hydrophobic surface: 537.042	Hydrophilic surface: 54.188

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.