MMsINC Database Search


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MMsINC code: MMs01171350

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1OC)-c1cc(ccc1)C

InChI:

InChI=1/C23H25N3O4/c1-16-5-4-6-17(13-16)26-21(23(27)25-9-11-30-12-10-25)15-20(24-26)19-8-7-18(28-2)14-22(19)29-3/h4-8,13-15H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.428 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -4.99319	SlogP: 3.33732	Reactive groups: 0

Topological Properties
Globularity: 0.0563908	Sterimol/B1: 2.24578	Sterimol/B2: 2.38203	Sterimol/B3: 4.98953
Sterimol/B4: 11.8429	Sterimol/L: 16.9141

Surface and Volume Properties
Accessible surface: 692.761	Positive charged surface: 518.842	Negative charged surface: 173.919	Volume: 393.625
Hydrophobic surface: 631.534	Hydrophilic surface: 61.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.