MMsINC Database Search


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MMsINC code: MMs02672427

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(Nc1cc2c(-c3c(cccc3)C2C(C)C)cc1)C

InChI:

InChI=1/C18H19NO/c1-11(2)18-16-7-5-4-6-14(16)15-9-8-13(10-17(15)18)19-12(3)20/h4-11,18H,1-3H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0275 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -6.03725	SlogP: 4.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0353156	Sterimol/B1: 2.64598	Sterimol/B2: 2.66025	Sterimol/B3: 3.35834
Sterimol/B4: 7.65081	Sterimol/L: 15.1404

Surface and Volume Properties
Accessible surface: 505.279	Positive charged surface: 298.37	Negative charged surface: 197.069	Volume: 276.5
Hydrophobic surface: 417.617	Hydrophilic surface: 87.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.