MMsINC Database Search


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MMsINC code: MMs00630283

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H17NO/c1-13-10-14(2)12-16(11-13)19(21)20-18-9-5-7-15-6-3-4-8-17(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)=88.4746 kcal/mol

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

Topological Properties
Globularity: 0.0278902	Sterimol/B1: 2.09462	Sterimol/B2: 2.20931	Sterimol/B3: 3.5972
Sterimol/B4: 7.82166	Sterimol/L: 15.4035

Surface and Volume Properties
Accessible surface: 524.97	Positive charged surface: 289.689	Negative charged surface: 225.494	Volume: 283.375
Hydrophobic surface: 492.921	Hydrophilic surface: 32.049

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.