MMsINC Database Search


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MMsINC code: MMs00607447

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1c2ncccc2c(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O/c1-12-6-8-15(9-7-12)19(22)21-17-14(3)11-13(2)16-5-4-10-20-18(16)17/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.499 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.05172	SlogP: 4.41236	Reactive groups: 0

Topological Properties
Globularity: 0.0567844	Sterimol/B1: 3.36538	Sterimol/B2: 4.16464	Sterimol/B3: 5.12927
Sterimol/B4: 5.53213	Sterimol/L: 16.1232

Surface and Volume Properties
Accessible surface: 551.872	Positive charged surface: 332.26	Negative charged surface: 214.358	Volume: 294
Hydrophobic surface: 510.277	Hydrophilic surface: 41.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.