MMsINC Database Search


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MMsINC code: MMs03109980

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(nc2c1cccc2)-c1cc(OC)ccc1

InChI:

InChI=1/C24H23N3O3/c1-28-18-8-6-7-16(13-18)23-26-21-10-5-4-9-20(21)24(27-23)25-15-17-11-12-19(29-2)14-22(17)30-3/h4-14H,15H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.456 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -6.84684	SlogP: 5.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0799519	Sterimol/B1: 3.43433	Sterimol/B2: 3.77137	Sterimol/B3: 5.63164
Sterimol/B4: 9.56931	Sterimol/L: 20.8043

Surface and Volume Properties
Accessible surface: 715.138	Positive charged surface: 491.624	Negative charged surface: 212.443	Volume: 391.375
Hydrophobic surface: 651.668	Hydrophilic surface: 63.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.