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MMsINC code: MMs00840854

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CN1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C20H30N2O3/c1-24-18-9-8-16(19(13-18)25-2)14-21-10-6-7-17(15-21)20(23)22-11-4-3-5-12-22/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8008 kcal/mol

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

Topological Properties
Globularity: 0.0810121	Sterimol/B1: 2.16369	Sterimol/B2: 3.15878	Sterimol/B3: 4.88204
Sterimol/B4: 7.81088	Sterimol/L: 18.4909

Surface and Volume Properties
Accessible surface: 621.758	Positive charged surface: 507.248	Negative charged surface: 114.509	Volume: 353
Hydrophobic surface: 577.035	Hydrophilic surface: 44.723

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

MMs00840855
CHEMDIV-ZINC00212293