MMsINC Database Search


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MMsINC code: MMs00364830

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)Cc1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-19(23)17-11-14-13-8-4-5-9-15(13)21-18(14)16(20-17)10-12-6-2-1-3-7-12/h1-9,16-17,20-21H,10-11H2,(H,22,23)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9782 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.57728	SlogP: 3.14604	Reactive groups: 0

Topological Properties
Globularity: 0.0344893	Sterimol/B1: 2.9301	Sterimol/B2: 3.17847	Sterimol/B3: 3.60729
Sterimol/B4: 7.33792	Sterimol/L: 15.8731

Surface and Volume Properties
Accessible surface: 538.229	Positive charged surface: 301.298	Negative charged surface: 231.668	Volume: 298.25
Hydrophobic surface: 416.098	Hydrophilic surface: 122.131

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.