MMsINC Database Search


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MMsINC code: MMs00306433

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ccncc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H16N2O2/c1-11-7-12(2)9-14(8-11)19-10-15(18)17-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7349 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.12139	SlogP: 2.71594	Reactive groups: 0

Topological Properties
Globularity: 0.0180493	Sterimol/B1: 2.16045	Sterimol/B2: 2.55093	Sterimol/B3: 3.15263
Sterimol/B4: 7.25647	Sterimol/L: 16.318

Surface and Volume Properties
Accessible surface: 520.675	Positive charged surface: 352.899	Negative charged surface: 167.776	Volume: 255.625
Hydrophobic surface: 449.6	Hydrophilic surface: 71.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.