MMsINC Database Search


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MMsINC code: MMs03570719

Type: Neutral
Formula: C₂₃H₂₅N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-17(2)14-15-25-21-12-6-5-11-20(21)24-23(25)16-26-22-13-7-9-18-8-3-4-10-19(18)22/h3-13,17H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4076 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -6.7616	SlogP: 5.7665	Reactive groups: 0

Topological Properties
Globularity: 0.0371475	Sterimol/B1: 2.40578	Sterimol/B2: 3.47812	Sterimol/B3: 4.1392
Sterimol/B4: 9.39399	Sterimol/L: 16.2192

Surface and Volume Properties
Accessible surface: 637.082	Positive charged surface: 394.759	Negative charged surface: 232.382	Volume: 361
Hydrophobic surface: 546.841	Hydrophilic surface: 90.241

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.