MMsINC Database Search


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MMsINC code: MMs03961263

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N(CCO)C(c2c1cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-12-17(15-8-4-5-9-16(15)20-12)18-13-6-2-3-7-14(13)19(23)21(18)10-11-22/h2-9,18,20,22H,10-11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.543 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.71607	SlogP: 3.10932	Reactive groups: 0

Topological Properties
Globularity: 0.299593	Sterimol/B1: 2.45719	Sterimol/B2: 5.70185	Sterimol/B3: 6.07901
Sterimol/B4: 6.63174	Sterimol/L: 13.3324

Surface and Volume Properties
Accessible surface: 526.9	Positive charged surface: 326.023	Negative charged surface: 199.525	Volume: 298
Hydrophobic surface: 431.358	Hydrophilic surface: 95.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.