MMsINC Database Search


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MMsINC code: MMs03154281

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1cc(ccc1)C

InChI:

InChI=1/C22H27N3O2/c1-4-27-20-10-8-19(9-11-20)21-16-24-22(25(21)12-13-26-3)23-15-18-7-5-6-17(2)14-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4307 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.43854	SlogP: 5.04852	Reactive groups: 0

Topological Properties
Globularity: 0.0475517	Sterimol/B1: 3.67707	Sterimol/B2: 4.03651	Sterimol/B3: 4.51438
Sterimol/B4: 7.09553	Sterimol/L: 20.7359

Surface and Volume Properties
Accessible surface: 709.38	Positive charged surface: 506.09	Negative charged surface: 203.29	Volume: 378.75
Hydrophobic surface: 632.341	Hydrophilic surface: 77.039

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.