MMsINC Database Search


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MMsINC code: MMs00587677

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C1CCCCC1)C

InChI:

InChI=1/C19H23NO/c1-20-17-11-10-14(13-6-3-2-4-7-13)12-16(17)15-8-5-9-18(21)19(15)20/h10-13H,2-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1304 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.24216	SlogP: 5.10417	Reactive groups: 0

Topological Properties
Globularity: 0.0609517	Sterimol/B1: 2.16369	Sterimol/B2: 3.58081	Sterimol/B3: 3.67726
Sterimol/B4: 7.64317	Sterimol/L: 15.7476

Surface and Volume Properties
Accessible surface: 525.86	Positive charged surface: 388.651	Negative charged surface: 131.649	Volume: 295.5
Hydrophobic surface: 484.564	Hydrophilic surface: 41.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.