MMsINC Database Search


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MMsINC code: MMs03322351

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

OC1CCCC1NC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H18N2O2/c19-15-10-4-9-14(15)18-16(20)17-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,14-15,19H,4,9-10H2,(H2,17,18,20)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9836 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.85768	SlogP: 2.8747	Reactive groups: 0

Topological Properties
Globularity: 0.0568028	Sterimol/B1: 3.25241	Sterimol/B2: 3.25315	Sterimol/B3: 4.08826
Sterimol/B4: 6.7017	Sterimol/L: 15.5078

Surface and Volume Properties
Accessible surface: 511.049	Positive charged surface: 332.866	Negative charged surface: 167.825	Volume: 266
Hydrophobic surface: 424.127	Hydrophilic surface: 86.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.