MMsINC Database Search


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MMsINC code: MMs01925015

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CC)CC

InChI:

InChI=1/C15H18N2O2/c1-3-15(19)17(4-2)10-11-9-14(18)16-13-8-6-5-7-12(11)13/h5-9H,3-4,10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.872 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.8277	SlogP: 2.2806	Reactive groups: 0

Topological Properties
Globularity: 0.110503	Sterimol/B1: 2.37342	Sterimol/B2: 4.5673	Sterimol/B3: 4.59657
Sterimol/B4: 6.30478	Sterimol/L: 13.1553

Surface and Volume Properties
Accessible surface: 479.011	Positive charged surface: 301.836	Negative charged surface: 177.175	Volume: 259
Hydrophobic surface: 331.25	Hydrophilic surface: 147.761

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.