MMsINC Database Search


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MMsINC code: MMs03487774

Type: Neutral
Formula: C₂₄H₂₅N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](c2c([nH]1)cccc2)CCCOc1ccccc1

InChI:

InChI=1/C24H24N2O3/c1-27-22-14-13-18(17-23(22)28-2)24-25-20-11-6-7-12-21(20)26(24)15-8-16-29-19-9-4-3-5-10-19/h3-7,9-14,17H,8,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.419 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.50711	SlogP: 4.8751	Reactive groups: 0

Topological Properties
Globularity: 0.14981	Sterimol/B1: 2.4338	Sterimol/B2: 2.5678	Sterimol/B3: 6.31384
Sterimol/B4: 13.067	Sterimol/L: 16.2046

Surface and Volume Properties
Accessible surface: 703.876	Positive charged surface: 491.696	Negative charged surface: 212.18	Volume: 391.5
Hydrophobic surface: 634.965	Hydrophilic surface: 68.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.