MMsINC Database Search


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MMsINC code: MMs01932415

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(C)C)C(=O)C)cccc2

InChI:

InChI=1/C15H18N2O2/c1-10(2)17(11(3)18)9-13-8-12-6-4-5-7-14(12)16-15(13)19/h4-8,10H,9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4911 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.95314	SlogP: 2.279	Reactive groups: 0

Topological Properties
Globularity: 0.11716	Sterimol/B1: 3.55307	Sterimol/B2: 3.57278	Sterimol/B3: 3.70232
Sterimol/B4: 4.82382	Sterimol/L: 13.716

Surface and Volume Properties
Accessible surface: 471.476	Positive charged surface: 286.883	Negative charged surface: 184.593	Volume: 257
Hydrophobic surface: 346.533	Hydrophilic surface: 124.943

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.