MMsINC Database Search


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MMsINC code: MMs02984926

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(N=C1c2c(-c3c1cccc3)cccc2)C(=O)CCc1ccccc1

InChI:

InChI=1/C22H17NO2/c24-21(15-14-16-8-2-1-3-9-16)25-23-22-19-12-6-4-10-17(19)18-11-5-7-13-20(18)22/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.834 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.47319	SlogP: 4.59537	Reactive groups: 0

Topological Properties
Globularity: 0.0299039	Sterimol/B1: 3.61701	Sterimol/B2: 3.62092	Sterimol/B3: 5.42998
Sterimol/B4: 5.9278	Sterimol/L: 18.5327

Surface and Volume Properties
Accessible surface: 613.857	Positive charged surface: 329.597	Negative charged surface: 272.58	Volume: 325.5
Hydrophobic surface: 557.589	Hydrophilic surface: 56.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.