MMsINC Database Search


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MMsINC code: MMs02406483

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O1CC[NH+](CC)C(CC(=O)c2ccccc2)C1(O)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-2-21-13-14-24-20(23,17-11-7-4-8-12-17)19(21)15-18(22)16-9-5-3-6-10-16/h3-12,19,23H,2,13-15H2,1H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2589 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.68522	SlogP: 1.7198	Reactive groups: 0

Topological Properties
Globularity: 0.149248	Sterimol/B1: 2.3156	Sterimol/B2: 3.69613	Sterimol/B3: 4.024
Sterimol/B4: 7.52534	Sterimol/L: 13.9373

Surface and Volume Properties
Accessible surface: 546.415	Positive charged surface: 375.006	Negative charged surface: 171.41	Volume: 336.875
Hydrophobic surface: 455.412	Hydrophilic surface: 91.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02406482
NCID-ZINC04792158