MMsINC Database Search


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MMsINC code: MMs00075786

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-11-6-8-12(9-7-11)17-18-14(10-16(21-17)19(22)23)13-4-2-3-5-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6365 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.98973	SlogP: 3.26009	Reactive groups: 0

Topological Properties
Globularity: 0.129231	Sterimol/B1: 2.33413	Sterimol/B2: 2.36221	Sterimol/B3: 5.29091
Sterimol/B4: 8.63696	Sterimol/L: 14.1968

Surface and Volume Properties
Accessible surface: 538.91	Positive charged surface: 314.518	Negative charged surface: 219.273	Volume: 296.5
Hydrophobic surface: 411.745	Hydrophilic surface: 127.165

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.