MMsINC Database Search


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MMsINC code: MMs00334351

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C22H24N2O2/c1-2-25-22-14-20(16-24-15-18-10-12-23-13-11-18)8-9-21(22)26-17-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2999 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.80662	SlogP: 4.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0829211	Sterimol/B1: 2.47559	Sterimol/B2: 3.70475	Sterimol/B3: 4.80913
Sterimol/B4: 8.46019	Sterimol/L: 19.1565

Surface and Volume Properties
Accessible surface: 690.329	Positive charged surface: 488.212	Negative charged surface: 202.117	Volume: 368.75
Hydrophobic surface: 616.264	Hydrophilic surface: 74.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00334350
ASINEX-ZINC04413581