MMsINC Database Search


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MMsINC code: MMs00564516

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O(CC)c1ccc(cc1OC)CNc1cc2ncn(c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H25N3O3/c1-4-30-23-12-5-17(13-24(23)29-3)15-25-18-6-11-22-21(14-18)26-16-27(22)19-7-9-20(28-2)10-8-19/h5-14,16,25H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.892 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.56516	SlogP: 5.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0470518	Sterimol/B1: 2.75273	Sterimol/B2: 3.71696	Sterimol/B3: 5.11749
Sterimol/B4: 5.61298	Sterimol/L: 22.9951

Surface and Volume Properties
Accessible surface: 732.917	Positive charged surface: 523.805	Negative charged surface: 209.112	Volume: 396.625
Hydrophobic surface: 636.519	Hydrophilic surface: 96.398

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.