MMsINC Database Search


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MMsINC code: MMs02720856

Type: Neutral
Formula: C₂₄H₁₉ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)CNC(=O)\C(=C\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C24H19ClN2O/c25-20-11-12-23-19(14-20)15-21(27-23)16-26-24(28)22(18-9-5-2-6-10-18)13-17-7-3-1-4-8-17/h1-15,27H,16H2,(H,26,28)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5677 kcal/mol

Physical Properties
Molecular Weight: 386.882 g/mol	logS: -6.75933	SlogP: 5.9447	Reactive groups: 0

Topological Properties
Globularity: 0.0751753	Sterimol/B1: 3.52493	Sterimol/B2: 4.37408	Sterimol/B3: 4.83631
Sterimol/B4: 5.72962	Sterimol/L: 19.0595

Surface and Volume Properties
Accessible surface: 673.186	Positive charged surface: 350.408	Negative charged surface: 316.498	Volume: 371.75
Hydrophobic surface: 605.34	Hydrophilic surface: 67.846

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