MMsINC Database Search


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MMsINC code: MMs02352190

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(N)ccc1OCc1cc(ccc1)C(=O)N(C)C

InChI:

InChI=1/C16H17ClN2O2/c1-19(2)16(20)12-5-3-4-11(8-12)10-21-15-7-6-13(18)9-14(15)17/h3-9H,10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3685 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.69847	SlogP: 3.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0533597	Sterimol/B1: 2.17381	Sterimol/B2: 3.61493	Sterimol/B3: 5.05667
Sterimol/B4: 6.74212	Sterimol/L: 17.4492

Surface and Volume Properties
Accessible surface: 558	Positive charged surface: 348.765	Negative charged surface: 209.235	Volume: 287
Hydrophobic surface: 457.728	Hydrophilic surface: 100.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.