MMsINC Database Search


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MMsINC code: MMs03020664

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)C[NH+]1CCCC1

InChI:

InChI=1/C22H29NO2/c24-21(17-23-13-7-8-14-23)18-25-22(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-18H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9404 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.61526	SlogP: 1.89654	Reactive groups: 0

Topological Properties
Globularity: 0.129453	Sterimol/B1: 2.41749	Sterimol/B2: 3.25676	Sterimol/B3: 4.44446
Sterimol/B4: 12.0213	Sterimol/L: 14.1213

Surface and Volume Properties
Accessible surface: 648.117	Positive charged surface: 463.866	Negative charged surface: 184.251	Volume: 370.25
Hydrophobic surface: 603.219	Hydrophilic surface: 44.898

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

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:

MMs03020663
PUBCHEM-ZINC03607732