MMsINC Database Search


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MMsINC code: MMs00586389

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H17NO2/c1-12-4-7-14(8-5-12)18-11-16(19(21)22-3)15-10-13(2)6-9-17(15)20-18/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6366 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.69817	SlogP: 4.30524	Reactive groups: 0

Topological Properties
Globularity: 0.00823381	Sterimol/B1: 2.36124	Sterimol/B2: 2.51368	Sterimol/B3: 4.92296
Sterimol/B4: 7.29209	Sterimol/L: 15.9488

Surface and Volume Properties
Accessible surface: 560.751	Positive charged surface: 341.673	Negative charged surface: 208.457	Volume: 293.75
Hydrophobic surface: 508.962	Hydrophilic surface: 51.789

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.