MMsINC Database Search


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MMsINC code: MMs03386009

Type: Neutral
Formula: C₂₃H₃₁N₂O+

SMILES:

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

InChI:

InChI=1/C23H30N2O/c1-17(2)14-15-25-21-9-7-6-8-20(21)24-22(25)16-26-19-12-10-18(11-13-19)23(3,4)5/h6-13,17H,14-16H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1396 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -6.9033	SlogP: 5.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0397235	Sterimol/B1: 2.81779	Sterimol/B2: 3.22613	Sterimol/B3: 4.277
Sterimol/B4: 9.55164	Sterimol/L: 17.8967

Surface and Volume Properties
Accessible surface: 672.457	Positive charged surface: 453.263	Negative charged surface: 219.194	Volume: 383.375
Hydrophobic surface: 527.234	Hydrophilic surface: 145.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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.