MMsINC Database Search


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MMsINC code: MMs00353284

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(\N=C(/C)\c1ccc(cc1)C)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO2/c1-14-10-12-16(13-11-14)15(2)21-23-20(22)19-9-5-7-17-6-3-4-8-18(17)19/h3-13H,1-2H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.388 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -6.34018	SlogP: 4.72922	Reactive groups: 0

Topological Properties
Globularity: 0.0216352	Sterimol/B1: 2.08379	Sterimol/B2: 2.6423	Sterimol/B3: 3.04453
Sterimol/B4: 8.50054	Sterimol/L: 16.2049

Surface and Volume Properties
Accessible surface: 555.621	Positive charged surface: 302.846	Negative charged surface: 242.585	Volume: 303.5
Hydrophobic surface: 508.658	Hydrophilic surface: 46.963

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.