MMsINC Database Search


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MMsINC code: MMs02535998

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(\C(=N\C1CCCC1)\C(O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H20N2O2/c1-20-16(18-11-6-2-3-7-11)15(19)13-10-17-14-9-5-4-8-12(13)14/h4-5,8-11,15,17,19H,2-3,6-7H2,1H3/b18-16-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.2 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.90466	SlogP: 3.2843	Reactive groups: 0

Topological Properties
Globularity: 0.116614	Sterimol/B1: 2.38704	Sterimol/B2: 2.52776	Sterimol/B3: 5.30198
Sterimol/B4: 7.37317	Sterimol/L: 13.5126

Surface and Volume Properties
Accessible surface: 506.523	Positive charged surface: 344.037	Negative charged surface: 156.967	Volume: 271.625
Hydrophobic surface: 409.179	Hydrophilic surface: 97.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.