MMsINC Database Search


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MMsINC code: MMs00977378

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5529 kcal/mol

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

Topological Properties
Globularity: 0.0907327	Sterimol/B1: 2.19246	Sterimol/B2: 2.2283	Sterimol/B3: 6.22991
Sterimol/B4: 9.3422	Sterimol/L: 14.8371

Surface and Volume Properties
Accessible surface: 600.996	Positive charged surface: 381.025	Negative charged surface: 219.971	Volume: 314.125
Hydrophobic surface: 542.234	Hydrophilic surface: 58.762

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.