MMsINC Database Search


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MMsINC code: MMs02822576

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C)c2CCNC(=O)C)cc1

InChI:

InChI=1/C14H18N2O2/c1-9-12(6-7-15-10(2)17)13-8-11(18-3)4-5-14(13)16-9/h4-5,8,16H,6-7H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7511 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.25351	SlogP: 2.16349	Reactive groups: 0

Topological Properties
Globularity: 0.0476114	Sterimol/B1: 2.23693	Sterimol/B2: 2.95056	Sterimol/B3: 3.75518
Sterimol/B4: 8.50043	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 502.928	Positive charged surface: 343.763	Negative charged surface: 154.17	Volume: 248.375
Hydrophobic surface: 407.115	Hydrophilic surface: 95.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.