MMsINC Database Search


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MMsINC code: MMs03963352

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N(C(CO)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O2/c1-12(11-22)21-18(14-7-2-3-8-15(14)19(21)23)16-10-20-17-9-5-4-6-13(16)17/h2-10,12,18,20,22H,11H2,1H3/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8704 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.72989	SlogP: 3.1894	Reactive groups: 0

Topological Properties
Globularity: 0.199347	Sterimol/B1: 2.41997	Sterimol/B2: 3.13115	Sterimol/B3: 5.63915
Sterimol/B4: 8.54153	Sterimol/L: 12.8858

Surface and Volume Properties
Accessible surface: 531.068	Positive charged surface: 325.064	Negative charged surface: 203.857	Volume: 299.625
Hydrophobic surface: 414.212	Hydrophilic surface: 116.856

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