MMsINC Database Search


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MMsINC code: MMs02315097

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

Oc1c(cccc1C)C[NH+](Cc1cccc(C)c1O)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4683 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.06802	SlogP: 4.16524	Reactive groups: 0

Topological Properties
Globularity: 0.173494	Sterimol/B1: 3.9153	Sterimol/B2: 4.48742	Sterimol/B3: 4.92033
Sterimol/B4: 6.67184	Sterimol/L: 15.386

Surface and Volume Properties
Accessible surface: 602.511	Positive charged surface: 424.857	Negative charged surface: 177.654	Volume: 365.75
Hydrophobic surface: 562.244	Hydrophilic surface: 40.267

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

MMs02315096
NCID-ZINC01681097