MMsINC Database Search


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MMsINC code: MMs02075319

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CCC)cc(c23)C1C

InChI:

InChI=1/C16H20N2O2/c1-3-5-14(19)17-12-8-11-6-4-7-18-15(11)13(9-12)10(2)16(18)20/h8-10H,3-7H2,1-2H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3803 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.1787	SlogP: 2.82147	Reactive groups: 0

Topological Properties
Globularity: 0.0339544	Sterimol/B1: 2.96669	Sterimol/B2: 3.16937	Sterimol/B3: 5.11952
Sterimol/B4: 5.29551	Sterimol/L: 15.8539

Surface and Volume Properties
Accessible surface: 522.379	Positive charged surface: 380.768	Negative charged surface: 141.61	Volume: 271.5
Hydrophobic surface: 396.311	Hydrophilic surface: 126.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.