MMsINC Database Search


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MMsINC code: MMs01701222

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-20(2)13-7-5-12(6-8-13)19-17(21)11-9-14(18)16(23-4)15(10-11)22-3/h5-10H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.011 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -4.11733	SlogP: 3.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0190434	Sterimol/B1: 2.50983	Sterimol/B2: 3.86152	Sterimol/B3: 4.4059
Sterimol/B4: 5.97092	Sterimol/L: 18.5164

Surface and Volume Properties
Accessible surface: 586.039	Positive charged surface: 415.808	Negative charged surface: 170.231	Volume: 313.375
Hydrophobic surface: 535.646	Hydrophilic surface: 50.393

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.