MMsINC Database Search


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MMsINC code: MMs00236159

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1c2c(N(Cc3ccccc3)C(=O)C1C)cc(cc2)C

InChI:

InChI=1/C17H17NO2/c1-12-8-9-16-15(10-12)18(17(19)13(2)20-16)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7381 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.24923	SlogP: 3.57552	Reactive groups: 0

Topological Properties
Globularity: 0.172149	Sterimol/B1: 3.0317	Sterimol/B2: 3.49189	Sterimol/B3: 3.78111
Sterimol/B4: 8.48672	Sterimol/L: 12.7619

Surface and Volume Properties
Accessible surface: 493.385	Positive charged surface: 301.005	Negative charged surface: 192.38	Volume: 271.25
Hydrophobic surface: 433.777	Hydrophilic surface: 59.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.