MMsINC Database Search


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MMsINC code: MMs01734970

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C19H18N2O/c22-19(11-10-15-6-2-1-3-7-15)20-13-12-16-14-21-18-9-5-4-8-17(16)18/h1-11,14,21H,12-13H2,(H,20,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2145 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.1561	SlogP: 3.53997	Reactive groups: 0

Topological Properties
Globularity: 0.0430303	Sterimol/B1: 3.27991	Sterimol/B2: 4.21609	Sterimol/B3: 4.52797
Sterimol/B4: 4.7343	Sterimol/L: 19.2276

Surface and Volume Properties
Accessible surface: 582.582	Positive charged surface: 325.751	Negative charged surface: 251.697	Volume: 299.5
Hydrophobic surface: 484.825	Hydrophilic surface: 97.757

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