MMsINC Database Search


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MMsINC code: MMs02001939

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C22H27N3O3/c1-4-5-8-13-25-18-10-7-6-9-17(18)24-21(25)15-23-22(26)16-11-12-19(27-2)20(14-16)28-3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5167 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -5.10462	SlogP: 4.7065	Reactive groups: 0

Topological Properties
Globularity: 0.184161	Sterimol/B1: 2.01794	Sterimol/B2: 4.30241	Sterimol/B3: 5.48807
Sterimol/B4: 10.8445	Sterimol/L: 17.3494

Surface and Volume Properties
Accessible surface: 692.316	Positive charged surface: 494.767	Negative charged surface: 197.549	Volume: 383.5
Hydrophobic surface: 582.726	Hydrophilic surface: 109.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.