MMsINC Database Search


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MMsINC code: MMs00872348

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(CCn1c2c(nc1CNc1ccc(OC)cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C24H25N3O2/c1-18-7-3-6-10-23(18)29-16-15-27-22-9-5-4-8-21(22)26-24(27)17-25-19-11-13-20(28-2)14-12-19/h3-14,25H,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1838 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.15034	SlogP: 5.57722	Reactive groups: 0

Topological Properties
Globularity: 0.141709	Sterimol/B1: 1.969	Sterimol/B2: 3.3458	Sterimol/B3: 6.79658
Sterimol/B4: 11.1098	Sterimol/L: 17.8354

Surface and Volume Properties
Accessible surface: 699.998	Positive charged surface: 449.903	Negative charged surface: 250.095	Volume: 391.5
Hydrophobic surface: 648.834	Hydrophilic surface: 51.164

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.