MMsINC Database Search


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MMsINC code: MMs00353079

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(N(CC=C)C)CC2=O)ccc1C

InChI:

InChI=1/C15H17ClN2O2/c1-4-7-17(3)13-9-14(19)18(15(13)20)11-6-5-10(2)12(16)8-11/h4-6,8,13H,1,7,9H2,2-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0058 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.18793	SlogP: 2.39812	Reactive groups: 0

Topological Properties
Globularity: 0.112711	Sterimol/B1: 3.28866	Sterimol/B2: 3.62979	Sterimol/B3: 4.6666
Sterimol/B4: 6.07122	Sterimol/L: 14.9706

Surface and Volume Properties
Accessible surface: 515.999	Positive charged surface: 287.968	Negative charged surface: 228.031	Volume: 275.875
Hydrophobic surface: 402.311	Hydrophilic surface: 113.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.