MMsINC Database Search


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MMsINC code: MMs03419556

Type: Neutral
Formula: C₂₅H₂₇N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H26N2O/c1-25(2,3)20-15-13-18(14-16-20)17-27-22-12-8-7-11-21(22)26-24(27)23(28)19-9-5-4-6-10-19/h4-16,23,28H,17H2,1-3H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.321 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -6.83242	SlogP: 5.2448	Reactive groups: 0

Topological Properties
Globularity: 0.116567	Sterimol/B1: 3.01609	Sterimol/B2: 3.96583	Sterimol/B3: 5.07721
Sterimol/B4: 8.08212	Sterimol/L: 16.6432

Surface and Volume Properties
Accessible surface: 641.888	Positive charged surface: 380.318	Negative charged surface: 261.57	Volume: 387.75
Hydrophobic surface: 519.566	Hydrophilic surface: 122.322

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.