MMsINC Database Search


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MMsINC code: MMs02984367

Type: Neutral
Formula: C₂₂H₃₀NO₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)CC[N+](Cc1cc(cc(c1)C)C)(C)C

InChI:

InChI=1/C22H30NO3/c1-16-11-17(2)13-18(12-16)15-23(3,4)10-9-20(24)19-7-8-21(25-5)22(14-19)26-6/h7-8,11-14H,9-10,15H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.687 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -4.15572	SlogP: 4.43644	Reactive groups: 0

Topological Properties
Globularity: 0.0759006	Sterimol/B1: 2.24501	Sterimol/B2: 4.40683	Sterimol/B3: 5.13651
Sterimol/B4: 7.25046	Sterimol/L: 18.4557

Surface and Volume Properties
Accessible surface: 665.424	Positive charged surface: 506.943	Negative charged surface: 158.481	Volume: 373.875
Hydrophobic surface: 579.947	Hydrophilic surface: 85.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.