MMsINC Database Search


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MMsINC code: MMs03585481

Type: Neutral
Formula: C₂₅H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C25H23N3O4/c1-15-9-10-23(26-14-15)28-25(29)18-13-20(27-19-8-6-5-7-17(18)19)16-11-21(30-2)24(32-4)22(12-16)31-3/h5-14H,1-4H3,(H,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.162 kcal/mol

Physical Properties
Molecular Weight: 429.476 g/mol	logS: -5.70332	SlogP: 4.88332	Reactive groups: 0

Topological Properties
Globularity: 0.0104338	Sterimol/B1: 2.58921	Sterimol/B2: 2.91242	Sterimol/B3: 4.75915
Sterimol/B4: 9.87047	Sterimol/L: 19.0517

Surface and Volume Properties
Accessible surface: 730.27	Positive charged surface: 514.7	Negative charged surface: 205.211	Volume: 409.25
Hydrophobic surface: 647.646	Hydrophilic surface: 82.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.