MMsINC Database Search


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MMsINC code: MMs00848143

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-13-10-11-16(12-14(13)2)20-19(21)18-9-5-7-15-6-3-4-8-17(15)18/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.467 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -6.18059	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0295958	Sterimol/B1: 2.57528	Sterimol/B2: 3.60028	Sterimol/B3: 4.78992
Sterimol/B4: 5.06092	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 525.239	Positive charged surface: 288.95	Negative charged surface: 226.053	Volume: 282.875
Hydrophobic surface: 497.214	Hydrophilic surface: 28.025

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.