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MMsINC code: MMs00084949

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(C(=O)C1CCCN(C1)CCC(=O)Nc1cc2CCCc2cc1)CC

InChI:

InChI=1/C20H28N2O3/c1-2-25-20(24)17-7-4-11-22(14-17)12-10-19(23)21-18-9-8-15-5-3-6-16(15)13-18/h8-9,13,17H,2-7,10-12,14H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.801 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.77204	SlogP: 2.77894	Reactive groups: 0

Topological Properties
Globularity: 0.0291176	Sterimol/B1: 2.8967	Sterimol/B2: 3.02398	Sterimol/B3: 4.34313
Sterimol/B4: 5.72014	Sterimol/L: 22.4488

Surface and Volume Properties
Accessible surface: 666.983	Positive charged surface: 498.309	Negative charged surface: 168.674	Volume: 350.125
Hydrophobic surface: 567.338	Hydrophilic surface: 99.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00084950
ASINEX-ZINC00176273