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MMsINC code: MMs01000021

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccccc1CC)CC

InChI:

InChI=1/C23H26N2O3/c1-4-16-11-7-9-13-19(16)24(5-2)21(26)15-18-17-12-8-10-14-20(17)25(6-3)22(18)23(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1149 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.20714	SlogP: 3.44904	Reactive groups: 0

Topological Properties
Globularity: 0.121543	Sterimol/B1: 3.26432	Sterimol/B2: 3.88911	Sterimol/B3: 5.08033
Sterimol/B4: 7.88496	Sterimol/L: 15.8921

Surface and Volume Properties
Accessible surface: 632.49	Positive charged surface: 377.581	Negative charged surface: 250.79	Volume: 382.25
Hydrophobic surface: 499.054	Hydrophilic surface: 133.436

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:

MMs01000020
CHEMDIV-ZINC06720689