MMsINC Database Search


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MMsINC code: MMs00139720

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(C1CCCCC1)c1c2c(n(c1)CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C20H26N2O2/c1-14(2)21-19(23)13-22-12-17(16-10-6-7-11-18(16)22)20(24)15-8-4-3-5-9-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7512 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.55521	SlogP: 4.1953	Reactive groups: 0

Topological Properties
Globularity: 0.0647526	Sterimol/B1: 2.1141	Sterimol/B2: 2.54301	Sterimol/B3: 4.39094
Sterimol/B4: 10.1314	Sterimol/L: 16.2291

Surface and Volume Properties
Accessible surface: 608.547	Positive charged surface: 413.148	Negative charged surface: 190.146	Volume: 340.75
Hydrophobic surface: 505.346	Hydrophilic surface: 103.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.