MMsINC Database Search


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MMsINC code: MMs00101200

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NC1CCCC1)\C(=C/c1c2c(ccc1)cccc2)\C#N

InChI:

InChI=1/C19H18N2O/c20-13-16(19(22)21-17-9-2-3-10-17)12-15-8-5-7-14-6-1-4-11-18(14)15/h1,4-8,11-12,17H,2-3,9-10H2,(H,21,22)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5534 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.25759	SlogP: 3.80558	Reactive groups: 0

Topological Properties
Globularity: 0.123383	Sterimol/B1: 2.50833	Sterimol/B2: 3.95546	Sterimol/B3: 5.52451
Sterimol/B4: 6.63276	Sterimol/L: 15.4369

Surface and Volume Properties
Accessible surface: 556.925	Positive charged surface: 336.998	Negative charged surface: 210.853	Volume: 296.875
Hydrophobic surface: 467.579	Hydrophilic surface: 89.346

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.