MMsINC Database Search


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MMsINC code: MMs00331489

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

o1cccc1C(=O)NCCc1nc2c(n1CCOc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C24H25N3O3/c1-2-18-9-11-19(12-10-18)29-17-15-27-21-7-4-3-6-20(21)26-23(27)13-14-25-24(28)22-8-5-16-30-22/h3-12,16H,2,13-15,17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0058 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -6.09134	SlogP: 4.50954	Reactive groups: 0

Topological Properties
Globularity: 0.113503	Sterimol/B1: 2.52527	Sterimol/B2: 3.76937	Sterimol/B3: 5.43449
Sterimol/B4: 12.563	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 733.414	Positive charged surface: 442.35	Negative charged surface: 291.064	Volume: 401.25
Hydrophobic surface: 622.66	Hydrophilic surface: 110.754

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.