MMsINC Database Search


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MMsINC code: MMs00104620

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(OC)ccc2)ccc1N1CCOCC1

InChI:

InChI=1/C18H19ClN2O3/c1-23-15-4-2-3-13(11-15)18(22)20-14-5-6-17(16(19)12-14)21-7-9-24-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.595 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.35843	SlogP: 3.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0305688	Sterimol/B1: 2.41691	Sterimol/B2: 3.41242	Sterimol/B3: 3.58259
Sterimol/B4: 6.25873	Sterimol/L: 18.518

Surface and Volume Properties
Accessible surface: 588.615	Positive charged surface: 389.325	Negative charged surface: 199.289	Volume: 320.375
Hydrophobic surface: 516.038	Hydrophilic surface: 72.577

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.