MMsINC Database Search


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MMsINC code: MMs01156357

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C23H25N3O/c1-14-5-6-16(3)21(11-14)26-22(23(27)24-19-9-10-19)13-20(25-26)18-8-7-15(2)17(4)12-18/h5-8,11-13,19H,9-10H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.562 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -6.36763	SlogP: 4.66518	Reactive groups: 0

Topological Properties
Globularity: 0.0683113	Sterimol/B1: 2.36797	Sterimol/B2: 3.39056	Sterimol/B3: 6.52363
Sterimol/B4: 6.66925	Sterimol/L: 16.8503

Surface and Volume Properties
Accessible surface: 634.552	Positive charged surface: 368.719	Negative charged surface: 265.833	Volume: 373
Hydrophobic surface: 542.992	Hydrophilic surface: 91.56

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.