MMsINC Database Search


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MMsINC code: MMs00308087

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O1CCCC1CNCC1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C16H20N2O2/c1-11-4-5-15-12(7-11)8-13(16(19)18-15)9-17-10-14-3-2-6-20-14/h4-5,7-8,14,17H,2-3,6,9-10H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4035 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.16066	SlogP: 2.09912	Reactive groups: 0

Topological Properties
Globularity: 0.061759	Sterimol/B1: 2.30971	Sterimol/B2: 3.37349	Sterimol/B3: 4.37741
Sterimol/B4: 6.17765	Sterimol/L: 17.0629

Surface and Volume Properties
Accessible surface: 539.307	Positive charged surface: 385.507	Negative charged surface: 153.8	Volume: 274.5
Hydrophobic surface: 443.945	Hydrophilic surface: 95.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00308088
ASINEX-ZINC04131510