MMsINC Database Search


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MMsINC code: MMs01592378

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)\C(=C\c1ccc(OCCCC)cc1)\C#N

InChI:

InChI=1/C20H19ClN2O2/c1-2-3-12-25-17-10-8-15(9-11-17)13-16(14-22)20(24)23-19-7-5-4-6-18(19)21/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8536 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -6.07652	SlogP: 5.06458	Reactive groups: 0

Topological Properties
Globularity: 0.018838	Sterimol/B1: 3.02085	Sterimol/B2: 3.52638	Sterimol/B3: 4.12925
Sterimol/B4: 6.16595	Sterimol/L: 21.3666

Surface and Volume Properties
Accessible surface: 639.563	Positive charged surface: 351.973	Negative charged surface: 287.59	Volume: 340.875
Hydrophobic surface: 527.256	Hydrophilic surface: 112.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.