MMsINC Database Search


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MMsINC code: MMs02515572

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)C1N(CCCC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O2/c19-16(20)15-7-3-4-9-18(15)10-8-12-11-17-14-6-2-1-5-13(12)14/h1-2,5-6,11,15,17H,3-4,7-10H2,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9831 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.35769	SlogP: 2.64947	Reactive groups: 0

Topological Properties
Globularity: 0.0640112	Sterimol/B1: 2.45253	Sterimol/B2: 3.42948	Sterimol/B3: 4.04576
Sterimol/B4: 6.40934	Sterimol/L: 14.8307

Surface and Volume Properties
Accessible surface: 513.254	Positive charged surface: 344.697	Negative charged surface: 163.393	Volume: 272.625
Hydrophobic surface: 391.11	Hydrophilic surface: 122.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.