MMsINC Database Search


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MMsINC code: MMs02862120

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC[NH+](Cc2ccccc2)C)cc1

InChI:

InChI=1/C25H26N2O/c1-27(18-20-8-4-2-5-9-20)15-14-22-17-26-25-13-12-23(16-24(22)25)28-19-21-10-6-3-7-11-21/h2-13,16-17,26H,14-15,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.945 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.16949	SlogP: 4.53707	Reactive groups: 0

Topological Properties
Globularity: 0.0382534	Sterimol/B1: 2.79122	Sterimol/B2: 4.33074	Sterimol/B3: 5.11212
Sterimol/B4: 8.07057	Sterimol/L: 19.2488

Surface and Volume Properties
Accessible surface: 718.21	Positive charged surface: 460.762	Negative charged surface: 252.414	Volume: 397
Hydrophobic surface: 632.359	Hydrophilic surface: 85.851

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

search links for this molecule:

Parent related molecule:

MMs02862119
PUBCHEM-ZINC02037694