MMsINC Database Search


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MMsINC code: MMs00074204

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C)c1ccc(NCC(O)Cn2c3c(cccc3)c(C)c2C)cc1

InChI:

InChI=1/C20H24N2O2/c1-14-15(2)22(20-7-5-4-6-19(14)20)13-17(23)12-21-16-8-10-18(24-3)11-9-16/h4-11,17,21,23H,12-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9303 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.48129	SlogP: 4.00614	Reactive groups: 0

Topological Properties
Globularity: 0.054241	Sterimol/B1: 2.8723	Sterimol/B2: 3.63173	Sterimol/B3: 3.91991
Sterimol/B4: 7.72081	Sterimol/L: 18.8023

Surface and Volume Properties
Accessible surface: 613.733	Positive charged surface: 399.146	Negative charged surface: 208.782	Volume: 337
Hydrophobic surface: 555.048	Hydrophilic surface: 58.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.