MMsINC Database Search


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MMsINC code: MMs02677086

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC(CNC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-18(15-8-2-1-3-9-15)13-20-19(23)21-17-12-6-10-14-7-4-5-11-16(14)17/h1-12,18,22H,13H2,(H2,20,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8396 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.87143	SlogP: 3.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0425067	Sterimol/B1: 2.92289	Sterimol/B2: 4.81524	Sterimol/B3: 4.84905
Sterimol/B4: 5.07957	Sterimol/L: 18.0442

Surface and Volume Properties
Accessible surface: 573.294	Positive charged surface: 319.302	Negative charged surface: 243.434	Volume: 303
Hydrophobic surface: 476.979	Hydrophilic surface: 96.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.