MMsINC Database Search


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MMsINC code: MMs03802119

Type: Ionized
Formula: C₂₂H₃₅N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CCC=2C(CCCC=2C)(C)C)ccc1

InChI:

InChI=1/C22H34N2O/c1-18-7-6-11-22(2,3)21(18)10-12-23-13-15-24(16-14-23)19-8-5-9-20(17-19)25-4/h5,8-9,17H,6-7,10-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.108 kcal/mol

Physical Properties
Molecular Weight: 343.535 g/mol	logS: -4.7132	SlogP: 3.3168	Reactive groups: 0

Topological Properties
Globularity: 0.0451282	Sterimol/B1: 2.08636	Sterimol/B2: 3.48657	Sterimol/B3: 3.74155
Sterimol/B4: 7.73015	Sterimol/L: 18.7454

Surface and Volume Properties
Accessible surface: 650.631	Positive charged surface: 520.633	Negative charged surface: 129.998	Volume: 385
Hydrophobic surface: 582.913	Hydrophilic surface: 67.718

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

MMs03802118
PUBCHEM-ZINC06569649