MMsINC Database Search


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MMsINC code: MMs00905768

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1C)cc(cc2)C(=O)NCCCCC

InChI:

InChI=1/C22H27N3O3/c1-5-6-7-12-23-22(26)16-8-10-19-18(13-16)24-15(2)25(19)20-14-17(27-3)9-11-21(20)28-4/h8-11,13-14H,5-7,12H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2091 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -5.32105	SlogP: 4.27112	Reactive groups: 0

Topological Properties
Globularity: 0.069465	Sterimol/B1: 4.21423	Sterimol/B2: 4.2908	Sterimol/B3: 5.3701
Sterimol/B4: 6.72506	Sterimol/L: 20.3609

Surface and Volume Properties
Accessible surface: 713.981	Positive charged surface: 521.13	Negative charged surface: 192.85	Volume: 384.5
Hydrophobic surface: 608.439	Hydrophilic surface: 105.542

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.