MMsINC Database Search


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MMsINC code: MMs00137724

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(C(=O)Nc1ccncc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O3/c1-11(15(18)17-12-7-9-16-10-8-12)20-14-5-3-13(19-2)4-6-14/h3-11H,1-2H3,(H,16,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6803 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.55114	SlogP: 2.4962	Reactive groups: 0

Topological Properties
Globularity: 0.0534928	Sterimol/B1: 2.34028	Sterimol/B2: 2.49808	Sterimol/B3: 5.2866
Sterimol/B4: 5.31342	Sterimol/L: 17.5505

Surface and Volume Properties
Accessible surface: 517.624	Positive charged surface: 362.284	Negative charged surface: 155.34	Volume: 261.25
Hydrophobic surface: 429.116	Hydrophilic surface: 88.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.