MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC02461804

MMsINC code: MMs00877460

Type: Ionized
Formula: C₂₃H₂₃N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C23H24N2O3/c26-20(14-18-17-10-4-5-11-19(17)25-21(18)22(27)28)24-15-23(12-6-7-13-23)16-8-2-1-3-9-16/h1-5,8-11,25H,6-7,12-15H2,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -5.42646	SlogP: 2.70207	Reactive groups: 0

Topological Properties
Globularity: 0.0645034	Sterimol/B1: 2.45092	Sterimol/B2: 2.88192	Sterimol/B3: 4.43706
Sterimol/B4: 8.36487	Sterimol/L: 16.8245

Surface and Volume Properties
Accessible surface: 615.67	Positive charged surface: 362.637	Negative charged surface: 247.747	Volume: 368.125
Hydrophobic surface: 510.999	Hydrophilic surface: 104.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00877459
CHEMDIV-ZINC02461804