MMsINC Database Search


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MMsINC code: MMs00706529

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(C)c1cc2c3c(n(c2cc1)CCC(C)C)cccc3

InChI:

InChI=1/C19H21NO/c1-13(2)10-11-20-18-7-5-4-6-16(18)17-12-15(14(3)21)8-9-19(17)20/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.261 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.28716	SlogP: 5.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0606908	Sterimol/B1: 2.13302	Sterimol/B2: 3.13269	Sterimol/B3: 4.40152
Sterimol/B4: 8.58218	Sterimol/L: 14.6531

Surface and Volume Properties
Accessible surface: 541.886	Positive charged surface: 314.883	Negative charged surface: 214.733	Volume: 295.5
Hydrophobic surface: 460.94	Hydrophilic surface: 80.946

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.