MMsINC Database Search


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MMsINC code: MMs01432146

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C20H19NO/c1-14-10-11-16(12-15(14)2)13-20(22)21-19-9-5-7-17-6-3-4-8-18(17)19/h3-12H,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.323 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -6.24206	SlogP: 4.63781	Reactive groups: 0

Topological Properties
Globularity: 0.0632173	Sterimol/B1: 2.63052	Sterimol/B2: 4.45442	Sterimol/B3: 4.79064
Sterimol/B4: 4.99769	Sterimol/L: 17.0688

Surface and Volume Properties
Accessible surface: 565.449	Positive charged surface: 326.922	Negative charged surface: 226.623	Volume: 299.375
Hydrophobic surface: 537.44	Hydrophilic surface: 28.009

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.