MMsINC Database Search


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MMsINC code: MMs01567392

Type: Neutral
Formula: C₂₂H₂₂NO₃+

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C\c1[n+](c2c(cc1)cccc2)CC

InChI:

InChI=1/C22H22NO3/c1-4-23-19(13-11-18-7-5-6-8-20(18)23)12-9-17-10-14-21(26-16(2)24)22(15-17)25-3/h5-15H,4H2,1-3H3/q+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.394 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -4.97435	SlogP: 4.5179	Reactive groups: 0

Topological Properties
Globularity: 0.0181052	Sterimol/B1: 2.08855	Sterimol/B2: 2.54516	Sterimol/B3: 3.97379
Sterimol/B4: 7.66422	Sterimol/L: 19.3733

Surface and Volume Properties
Accessible surface: 632.567	Positive charged surface: 389.75	Negative charged surface: 237.061	Volume: 350
Hydrophobic surface: 549.885	Hydrophilic surface: 82.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.