MMsINC Database Search


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MMsINC code: MMs00285672

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

O=C([N+]1=NC(CC1c1ccccc1)\C=C\c1ccccc1)C

InChI:

InChI=1/C19H19N2O/c1-15(22)21-19(17-10-6-3-7-11-17)14-18(20-21)13-12-16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/q+1/b13-12+/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2662 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.28648	SlogP: 4.3201	Reactive groups: 0

Topological Properties
Globularity: 0.129129	Sterimol/B1: 2.13696	Sterimol/B2: 2.31943	Sterimol/B3: 5.82266
Sterimol/B4: 7.53675	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 562.123	Positive charged surface: 329.13	Negative charged surface: 232.993	Volume: 302.5
Hydrophobic surface: 527.727	Hydrophilic surface: 34.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.