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MMsINC code: MMs01000007

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CCC)c1ccccc1C)CC

InChI:

InChI=1/C23H26N2O3/c1-4-14-25(19-12-8-6-10-16(19)3)21(26)15-18-17-11-7-9-13-20(17)24(5-2)22(18)23(27)28/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5796 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.89369	SlogP: 3.58519	Reactive groups: 0

Topological Properties
Globularity: 0.18675	Sterimol/B1: 2.21878	Sterimol/B2: 2.42648	Sterimol/B3: 6.6531
Sterimol/B4: 8.63035	Sterimol/L: 15.3125

Surface and Volume Properties
Accessible surface: 636.349	Positive charged surface: 383.681	Negative charged surface: 248.852	Volume: 386.5
Hydrophobic surface: 525.23	Hydrophilic surface: 111.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01000006
CHEMDIV-ZINC06720682