MMsINC Database Search


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MMsINC code: MMs03888598

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C(=O)C1N(Cc2c(C1)cccc2)C(=O)C(N)C(C)C)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-15(2)20(23)21(25)24-13-18-11-7-6-10-17(18)12-19(24)22(26)27-14-16-8-4-3-5-9-16/h3-11,15,19-20H,12-14,23H2,1-2H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.952 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.20707	SlogP: 3.19937	Reactive groups: 0

Topological Properties
Globularity: 0.127943	Sterimol/B1: 2.48657	Sterimol/B2: 3.07054	Sterimol/B3: 4.64798
Sterimol/B4: 8.51447	Sterimol/L: 16.7479

Surface and Volume Properties
Accessible surface: 618.452	Positive charged surface: 375.594	Negative charged surface: 242.858	Volume: 363.5
Hydrophobic surface: 505.99	Hydrophilic surface: 112.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.