MMsINC Database Search


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MMsINC code: MMs00630225

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1cc(Nc2nc3c(cccc3)c(c2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4835 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.4293	SlogP: 4.29542	Reactive groups: 0

Topological Properties
Globularity: 0.0338498	Sterimol/B1: 2.219	Sterimol/B2: 3.04694	Sterimol/B3: 3.36481
Sterimol/B4: 7.19066	Sterimol/L: 13.544

Surface and Volume Properties
Accessible surface: 506.395	Positive charged surface: 320.818	Negative charged surface: 180.562	Volume: 266.25
Hydrophobic surface: 462.834	Hydrophilic surface: 43.561

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.