MMsINC Database Search


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MMsINC code: MMs01059878

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O3/c1-14-15(2)24(3)20-9-7-17(12-19(14)20)22(25)23-11-10-16-6-8-18(26-4)13-21(16)27-5/h6-9,12-13H,10-11H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9171 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.11891	SlogP: 4.14401	Reactive groups: 0

Topological Properties
Globularity: 0.0595952	Sterimol/B1: 2.09835	Sterimol/B2: 4.55084	Sterimol/B3: 4.90421
Sterimol/B4: 7.14681	Sterimol/L: 21.2911

Surface and Volume Properties
Accessible surface: 679.539	Positive charged surface: 486.361	Negative charged surface: 187.372	Volume: 370.75
Hydrophobic surface: 617.211	Hydrophilic surface: 62.328

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.