MMsINC Database Search


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MMsINC code: MMs01973040

Type: Ionized
Formula: C₂₂H₂₅N₂O+

SMILES:

Oc1c2ncccc2c(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-21-9-8-19(20-7-4-12-23-22(20)21)16-24-13-10-18(11-14-24)15-17-5-2-1-3-6-17/h1-9,12,18,25H,10-11,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4484 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -4.23006	SlogP: 3.24437	Reactive groups: 0

Topological Properties
Globularity: 0.132751	Sterimol/B1: 2.95471	Sterimol/B2: 4.2067	Sterimol/B3: 4.63358
Sterimol/B4: 6.57901	Sterimol/L: 16.0419

Surface and Volume Properties
Accessible surface: 606.035	Positive charged surface: 418.996	Negative charged surface: 183.287	Volume: 348.875
Hydrophobic surface: 530.984	Hydrophilic surface: 75.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01973039
IFLAB-ZINC00075124