MMsINC Database Search


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MMsINC code: MMs02747494

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C24H25N3O3/c1-28-21-13-18(14-22(29-2)23(21)30-3)15-25-24-26-19-11-7-8-12-20(19)27(24)16-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.536 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.78373	SlogP: 5.2553	Reactive groups: 0

Topological Properties
Globularity: 0.11652	Sterimol/B1: 2.12637	Sterimol/B2: 2.16584	Sterimol/B3: 6.36832
Sterimol/B4: 9.75287	Sterimol/L: 17.904

Surface and Volume Properties
Accessible surface: 700.613	Positive charged surface: 505.395	Negative charged surface: 195.218	Volume: 402.375
Hydrophobic surface: 633.354	Hydrophilic surface: 67.259

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.