MMsINC Database Search


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

MMsINC code: MMs00931813

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C21H22N2O3/c1-13-9-10-15(11-14(13)2)22(3)19(24)12-17-16-7-5-6-8-18(16)23(4)20(17)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7787 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.82487	SlogP: 2.72331	Reactive groups: 0

Topological Properties
Globularity: 0.0869098	Sterimol/B1: 2.70037	Sterimol/B2: 3.74208	Sterimol/B3: 5.55537
Sterimol/B4: 7.12687	Sterimol/L: 16.313

Surface and Volume Properties
Accessible surface: 610.706	Positive charged surface: 372.012	Negative charged surface: 235.323	Volume: 347.625
Hydrophobic surface: 525.219	Hydrophilic surface: 85.487

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:

MMs00931812
CHEMDIV-ZINC04192574