MMsINC Database Search


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MMsINC code: MMs01637559

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C20H24N2O3/c1-20(2,3)22-17(23)12-25-19(24)18-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)18/h4,6,8,10H,5,7,9,11-12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7915 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.59816	SlogP: 3.18504	Reactive groups: 0

Topological Properties
Globularity: 0.0703811	Sterimol/B1: 2.19799	Sterimol/B2: 5.36515	Sterimol/B3: 5.39745
Sterimol/B4: 6.76318	Sterimol/L: 15.9229

Surface and Volume Properties
Accessible surface: 618.011	Positive charged surface: 406.681	Negative charged surface: 206.495	Volume: 335.625
Hydrophobic surface: 485.096	Hydrophilic surface: 132.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.