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MMsINC code: MMs00840845

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C)c1c(cccc1OC)CN1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C20H30N2O3/c1-24-18-10-6-8-16(19(18)25-2)14-21-11-7-9-17(15-21)20(23)22-12-4-3-5-13-22/h6,8,10,17H,3-5,7,9,11-15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3931 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -2.48668	SlogP: 3.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0907218	Sterimol/B1: 2.44709	Sterimol/B2: 2.93913	Sterimol/B3: 4.51821
Sterimol/B4: 7.47251	Sterimol/L: 16.3228

Surface and Volume Properties
Accessible surface: 598.644	Positive charged surface: 482.139	Negative charged surface: 116.505	Volume: 354.25
Hydrophobic surface: 551.781	Hydrophilic surface: 46.863

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00840846
CHEMDIV-ZINC00212262