MMsINC Database Search


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

MMsINC code: MMs01039384

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)C

InChI:

InChI=1/C22H29NO2/c1-3-25-20-13-11-19(12-14-20)22(2,24)21(17-23-15-7-8-16-23)18-9-5-4-6-10-18/h4-6,9-14,21,24H,3,7-8,15-17H2,1-2H3/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2141 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.99051	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.109792	Sterimol/B1: 3.96269	Sterimol/B2: 4.01249	Sterimol/B3: 5.64467
Sterimol/B4: 5.95768	Sterimol/L: 17.1654

Surface and Volume Properties
Accessible surface: 631.422	Positive charged surface: 457.064	Negative charged surface: 174.358	Volume: 369
Hydrophobic surface: 550.719	Hydrophilic surface: 80.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01039383
CHEMDIV-ZINC06811645