MMsINC Database Search


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MMsINC code: MMs02874357

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C19H16N2O2/c22-18-10-15(19(23)20-18)16-12-21(11-13-6-2-1-3-7-13)17-9-5-4-8-14(16)17/h1-9,12,15H,10-11H2,(H,20,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0253 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.83692	SlogP: 3.0861	Reactive groups: 0

Topological Properties
Globularity: 0.136062	Sterimol/B1: 3.088	Sterimol/B2: 3.34884	Sterimol/B3: 4.91759
Sterimol/B4: 8.09137	Sterimol/L: 13.3911

Surface and Volume Properties
Accessible surface: 538.043	Positive charged surface: 289.939	Negative charged surface: 243.368	Volume: 296.25
Hydrophobic surface: 395.809	Hydrophilic surface: 142.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.