MMsINC Database Search


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MMsINC code: MMs02317219

Type: Ionized
Formula: C₂₂H₃₂NO+

SMILES:

OC(C[NH+](CCCC)CCCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H31NO/c1-3-5-16-23(17-6-4-2)18-22(24)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-15,22,24H,3-6,16-18H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2228 kcal/mol

Physical Properties
Molecular Weight: 326.504 g/mol	logS: -5.54418	SlogP: 3.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0480869	Sterimol/B1: 2.25133	Sterimol/B2: 3.25626	Sterimol/B3: 4.26596
Sterimol/B4: 9.70002	Sterimol/L: 19.2313

Surface and Volume Properties
Accessible surface: 685.663	Positive charged surface: 479.22	Negative charged surface: 201.529	Volume: 372.5
Hydrophobic surface: 594.959	Hydrophilic surface: 90.704

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

MMs02317218
NCID-ZINC01683583