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MMsINC code: MMs01066160

Type: Ionized
Formula: C₂₅H₃₀N₃O₃+

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C25H29N3O3/c1-4-27-13-15-28(16-14-27)25(29)21-9-7-20(8-10-21)24-26-23(19(3)31-24)17-30-22-11-5-18(2)6-12-22/h5-12H,4,13-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.007 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.03327	SlogP: 3.16444	Reactive groups: 0

Topological Properties
Globularity: 0.0420161	Sterimol/B1: 1.969	Sterimol/B2: 3.41798	Sterimol/B3: 4.88608
Sterimol/B4: 8.40339	Sterimol/L: 23.2754

Surface and Volume Properties
Accessible surface: 767.9	Positive charged surface: 533.925	Negative charged surface: 233.974	Volume: 429.875
Hydrophobic surface: 656.356	Hydrophilic surface: 111.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01066159
CHEMDIV-ZINC06941068