MMsINC Database Search


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MMsINC code: MMs03073878

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(CCCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H26N2O2/c1-2-3-8-19(22-13-11-16(12-14-22)20(23)24)18-10-9-15-6-4-5-7-17(15)21-18/h4-7,9-10,16,19H,2-3,8,11-14H2,1H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2011 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.86191	SlogP: 4.3582	Reactive groups: 0

Topological Properties
Globularity: 0.242861	Sterimol/B1: 2.52152	Sterimol/B2: 2.5515	Sterimol/B3: 6.54354
Sterimol/B4: 8.93103	Sterimol/L: 15.1884

Surface and Volume Properties
Accessible surface: 595.626	Positive charged surface: 398.451	Negative charged surface: 191.813	Volume: 335.25
Hydrophobic surface: 477.679	Hydrophilic surface: 117.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.