MMsINC Database Search


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MMsINC code: MMs03551165

Type: Neutral
Formula: C₂₄H₂₅N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1c(cc(cc1C)C)C

InChI:

InChI=1/C24H24N2O/c1-16-13-17(2)20(18(3)14-16)15-26-22-12-8-7-11-21(22)25-24(26)23(27)19-9-5-4-6-10-19/h4-14,23,27H,15H2,1-3H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.298 kcal/mol

Physical Properties
Molecular Weight: 357.477 g/mol	logS: -6.2346	SlogP: 4.87256	Reactive groups: 0

Topological Properties
Globularity: 0.146765	Sterimol/B1: 2.40795	Sterimol/B2: 2.72539	Sterimol/B3: 5.07549
Sterimol/B4: 9.7556	Sterimol/L: 15.574

Surface and Volume Properties
Accessible surface: 605.839	Positive charged surface: 355.525	Negative charged surface: 250.314	Volume: 365
Hydrophobic surface: 541.805	Hydrophilic surface: 64.034

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

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Ions/Tautomers related molecules: no related molecules available.