MMsINC Database Search


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MMsINC code: MMs03409323

Type: Neutral
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1cc2CC(n3c([n+](c4c3cc(OC)cc4)C)-c2cc1)CCCC

InChI:

InChI=1/C22H27N2O2/c1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)20-11-9-18(26-4)14-21(20)24(16)22/h8-11,13-14,16H,5-7,12H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.115 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -6.09792	SlogP: 4.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0676531	Sterimol/B1: 2.07811	Sterimol/B2: 2.5095	Sterimol/B3: 4.88493
Sterimol/B4: 10.9361	Sterimol/L: 17.7404

Surface and Volume Properties
Accessible surface: 634.576	Positive charged surface: 489.961	Negative charged surface: 144.615	Volume: 357.375
Hydrophobic surface: 553.774	Hydrophilic surface: 80.802

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

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Ions/Tautomers related molecules: no related molecules available.