MMsINC Database Search


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MMsINC code: MMs01817921

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CCC)c1ccc(cc1)-c1nc(Nc2ccc(cc2)C(OC)=O)c2c(n1)cccc2

InChI:

InChI=1/C25H23N3O3/c1-3-16-31-20-14-10-17(11-15-20)23-27-22-7-5-4-6-21(22)24(28-23)26-19-12-8-18(9-13-19)25(29)30-2/h4-15H,3,16H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.488 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -7.71275	SlogP: 5.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0212891	Sterimol/B1: 2.72771	Sterimol/B2: 2.99627	Sterimol/B3: 4.92027
Sterimol/B4: 9.83407	Sterimol/L: 18.7365

Surface and Volume Properties
Accessible surface: 731.795	Positive charged surface: 462.083	Negative charged surface: 257.782	Volume: 401.375
Hydrophobic surface: 619.111	Hydrophilic surface: 112.684

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.