MMsINC Database Search


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

MMsINC code: MMs01725554

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+](C)C)C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8965 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.08215	SlogP: 3.16987	Reactive groups: 1

Topological Properties
Globularity: 0.391361	Sterimol/B1: 2.5577	Sterimol/B2: 4.22799	Sterimol/B3: 5.85193
Sterimol/B4: 8.8665	Sterimol/L: 14.0682

Surface and Volume Properties
Accessible surface: 613.769	Positive charged surface: 429.895	Negative charged surface: 183.874	Volume: 376.875
Hydrophobic surface: 524.823	Hydrophilic surface: 88.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01725553
FDA-ZINC01530768