MMsINC Database Search


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MMsINC code: MMs01570949

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C20H24N2O3/c1-4-16-13(2)18(15-9-5-6-10-17(15)21-16)20(24)25-14(3)19(23)22-11-7-8-12-22/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1379 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.97695	SlogP: 3.27329	Reactive groups: 0

Topological Properties
Globularity: 0.0632767	Sterimol/B1: 2.31133	Sterimol/B2: 2.48038	Sterimol/B3: 5.2496
Sterimol/B4: 8.75777	Sterimol/L: 16.1817

Surface and Volume Properties
Accessible surface: 611.774	Positive charged surface: 393.401	Negative charged surface: 213.195	Volume: 338.875
Hydrophobic surface: 501.105	Hydrophilic surface: 110.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.