MMsINC Database Search


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MMsINC code: MMs01022594

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1c(cccc1OC)CNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O3/c1-24-15-17(18-10-4-5-11-19(18)24)9-7-13-21(25)23-14-16-8-6-12-20(26-2)22(16)27-3/h4-6,8,10-12,15H,7,9,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9786 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.72874	SlogP: 4.46017	Reactive groups: 0

Topological Properties
Globularity: 0.0361139	Sterimol/B1: 2.58674	Sterimol/B2: 3.25667	Sterimol/B3: 3.99813
Sterimol/B4: 7.43299	Sterimol/L: 20.0396

Surface and Volume Properties
Accessible surface: 696.21	Positive charged surface: 511.936	Negative charged surface: 179.524	Volume: 374.75
Hydrophobic surface: 619.463	Hydrophilic surface: 76.747

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.