MMsINC Database Search


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MMsINC code: MMs03436381

Type: Neutral
Formula: C₂₃H₃₁N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CC(CC)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H30N2O/c1-6-17(2)15-25-21-10-8-7-9-20(21)24-22(25)16-26-19-13-11-18(12-14-19)23(3,4)5/h7-14,17H,6,15-16H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.288 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -6.58985	SlogP: 5.9108	Reactive groups: 0

Topological Properties
Globularity: 0.043016	Sterimol/B1: 2.49914	Sterimol/B2: 2.74144	Sterimol/B3: 4.2502
Sterimol/B4: 10.2097	Sterimol/L: 17.9955

Surface and Volume Properties
Accessible surface: 659.104	Positive charged surface: 441.212	Negative charged surface: 217.892	Volume: 379.375
Hydrophobic surface: 515.953	Hydrophilic surface: 143.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.