MMsINC Database Search


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MMsINC code: MMs00139673

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(CC)c1c2c(n(c1)CC(=O)N1C(CCCC1C)C)cccc2

InChI:

InChI=1/C20H26N2O2/c1-4-19(23)17-12-21(18-11-6-5-10-16(17)18)13-20(24)22-14(2)8-7-9-15(22)3/h5-6,10-12,14-15H,4,7-9,13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.396 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.55798	SlogP: 4.2899	Reactive groups: 0

Topological Properties
Globularity: 0.13403	Sterimol/B1: 2.57365	Sterimol/B2: 3.91462	Sterimol/B3: 5.21394
Sterimol/B4: 9.33279	Sterimol/L: 15.2344

Surface and Volume Properties
Accessible surface: 587.821	Positive charged surface: 390.655	Negative charged surface: 190.276	Volume: 332
Hydrophobic surface: 485.668	Hydrophilic surface: 102.153

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

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.