MMsINC Database Search


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MMsINC code: MMs01447379

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(Oc1ccc(cc1)-c1ccc(cc1)C#N)=O

InChI:

InChI=1/C23H17ClN2O3/c24-20-9-5-19(6-10-20)23(28)26-14-13-22(27)29-21-11-7-18(8-12-21)17-3-1-16(15-25)2-4-17/h1-12H,13-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.508 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -7.06503	SlogP: 4.60418	Reactive groups: 0

Topological Properties
Globularity: 0.0209883	Sterimol/B1: 2.11531	Sterimol/B2: 3.78768	Sterimol/B3: 4.24972
Sterimol/B4: 4.26342	Sterimol/L: 25.8754

Surface and Volume Properties
Accessible surface: 705.53	Positive charged surface: 329.565	Negative charged surface: 365.884	Volume: 376.875
Hydrophobic surface: 551.222	Hydrophilic surface: 154.308

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.