MMsINC Database Search


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MMsINC code: MMs01378409

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C14H16N2O2/c1-9(2)8-15-14(18)11-7-13(17)16-12-6-4-3-5-10(11)12/h3-7,9H,8H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.008 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.1281	SlogP: 1.7943	Reactive groups: 0

Topological Properties
Globularity: 0.0271075	Sterimol/B1: 2.35717	Sterimol/B2: 3.76342	Sterimol/B3: 3.85206
Sterimol/B4: 6.34122	Sterimol/L: 14.8232

Surface and Volume Properties
Accessible surface: 471.059	Positive charged surface: 281.481	Negative charged surface: 189.578	Volume: 240.125
Hydrophobic surface: 327.146	Hydrophilic surface: 143.913

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.