MMsINC Database Search


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MMsINC code: MMs01943213

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)N(Cc1ccccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.528 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.7807	SlogP: 4.894	Reactive groups: 0

Topological Properties
Globularity: 0.0806159	Sterimol/B1: 2.31085	Sterimol/B2: 2.76898	Sterimol/B3: 4.90583
Sterimol/B4: 9.8371	Sterimol/L: 16.5445

Surface and Volume Properties
Accessible surface: 644.362	Positive charged surface: 449.389	Negative charged surface: 190.358	Volume: 368.375
Hydrophobic surface: 568.935	Hydrophilic surface: 75.427

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.