MMsINC Database Search


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MMsINC code: MMs03017605

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(=O)NCCC(C)C

InChI:

InChI=1/C15H18N2O2/c1-10(2)7-8-16-15(19)12-9-14(18)17-13-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7096 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.95677	SlogP: 2.1844	Reactive groups: 0

Topological Properties
Globularity: 0.0239312	Sterimol/B1: 2.44427	Sterimol/B2: 3.63529	Sterimol/B3: 4.87167
Sterimol/B4: 5.4305	Sterimol/L: 15.9835

Surface and Volume Properties
Accessible surface: 496.3	Positive charged surface: 309.175	Negative charged surface: 187.125	Volume: 258
Hydrophobic surface: 347.161	Hydrophilic surface: 149.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.