MMsINC Database Search


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MMsINC code: MMs00298561

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

o1c2c(nc1\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C17H16N2O/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9041 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.0214	SlogP: 4.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0037656	Sterimol/B1: 2.37531	Sterimol/B2: 2.51461	Sterimol/B3: 2.89736
Sterimol/B4: 5.02204	Sterimol/L: 18.2385

Surface and Volume Properties
Accessible surface: 530.909	Positive charged surface: 338.011	Negative charged surface: 192.898	Volume: 271.125
Hydrophobic surface: 485.076	Hydrophilic surface: 45.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.