MMsINC Database Search


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MMsINC code: MMs02748444

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O=C/1N(Cc2ccccc2)C(=O)N\C\1=C\c1cc(n(c1C)-c1ccc(cc1C)C)C

InChI:

InChI=1/C25H25N3O2/c1-16-10-11-23(17(2)12-16)28-18(3)13-21(19(28)4)14-22-24(29)27(25(30)26-22)15-20-8-6-5-7-9-20/h5-14H,15H2,1-4H3,(H,26,30)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7906 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.56392	SlogP: 5.07028	Reactive groups: 0

Topological Properties
Globularity: 0.0937966	Sterimol/B1: 3.82167	Sterimol/B2: 4.00426	Sterimol/B3: 5.52003
Sterimol/B4: 6.29348	Sterimol/L: 18.7312

Surface and Volume Properties
Accessible surface: 686.019	Positive charged surface: 428.843	Negative charged surface: 257.176	Volume: 400.75
Hydrophobic surface: 591.834	Hydrophilic surface: 94.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.