MMsINC Database Search


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MMsINC code: MMs02655733

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1c(cc(cc1C)C)C)cccc2

InChI:

InChI=1/C20H19NO2/c1-12-8-13(2)19(14(3)9-12)21-20(23)17-10-15-6-4-5-7-16(15)11-18(17)22/h4-11,22H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.048 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.66566	SlogP: 4.72296	Reactive groups: 0

Topological Properties
Globularity: 0.0579992	Sterimol/B1: 3.54026	Sterimol/B2: 3.79418	Sterimol/B3: 4.69389
Sterimol/B4: 4.70396	Sterimol/L: 17.1984

Surface and Volume Properties
Accessible surface: 561.376	Positive charged surface: 325.246	Negative charged surface: 225.129	Volume: 308
Hydrophobic surface: 499.604	Hydrophilic surface: 61.772

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.