MMsINC Database Search


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MMsINC code: MMs00458100

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(CC)C=1c2c(NC(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2/c1-2-20-16-13-10-6-7-11-14(13)18-17(19)15(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0637 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.4063	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.093974	Sterimol/B1: 2.20769	Sterimol/B2: 3.11875	Sterimol/B3: 4.03834
Sterimol/B4: 8.56964	Sterimol/L: 14.3428

Surface and Volume Properties
Accessible surface: 493.474	Positive charged surface: 299.762	Negative charged surface: 193.712	Volume: 262.75
Hydrophobic surface: 402.81	Hydrophilic surface: 90.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.