MMsINC Database Search


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MMsINC code: MMs01540434

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1C(=O)C(NC1=O)(CC)c1ccccc1

InChI:

InChI=1/C18H17ClN2O2/c1-2-18(14-8-4-3-5-9-14)16(22)21(17(23)20-18)12-13-7-6-10-15(19)11-13/h3-11H,2,12H2,1H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0049 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.83356	SlogP: 4.2752	Reactive groups: 0

Topological Properties
Globularity: 0.135395	Sterimol/B1: 2.30954	Sterimol/B2: 2.51268	Sterimol/B3: 5.75877
Sterimol/B4: 6.08734	Sterimol/L: 15.4064

Surface and Volume Properties
Accessible surface: 536.026	Positive charged surface: 266.457	Negative charged surface: 269.569	Volume: 305.25
Hydrophobic surface: 438.924	Hydrophilic surface: 97.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.