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MMsINC code: MMs00084947

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7028 kcal/mol

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

Topological Properties
Globularity: 0.0162472	Sterimol/B1: 2.98722	Sterimol/B2: 3.22761	Sterimol/B3: 3.56374
Sterimol/B4: 5.62399	Sterimol/L: 22.6233

Surface and Volume Properties
Accessible surface: 665.708	Positive charged surface: 501.518	Negative charged surface: 164.19	Volume: 349.5
Hydrophobic surface: 565.926	Hydrophilic surface: 99.782

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

MMs00084948
ASINEX-ZINC00176270