MMsINC Database Search


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MMsINC code: MMs00651795

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19NO/c1-13-10-14(2)19(15(3)11-13)21-20(22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8243 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -6.02761	SlogP: 5.01736	Reactive groups: 0

Topological Properties
Globularity: 0.0439663	Sterimol/B1: 2.76104	Sterimol/B2: 3.74969	Sterimol/B3: 3.80727
Sterimol/B4: 5.32064	Sterimol/L: 17.4538

Surface and Volume Properties
Accessible surface: 562.837	Positive charged surface: 308.011	Negative charged surface: 241.736	Volume: 299.25
Hydrophobic surface: 540.425	Hydrophilic surface: 22.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.