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MMsINC code: MMs01797877

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc2c(cccc2)c1C[NH2+]CCNCCO

InChI:

InChI=1/C22H26N2O2/c25-15-14-23-12-13-24-16-21-20-9-5-4-8-19(20)10-11-22(21)26-17-18-6-2-1-3-7-18/h1-11,23-25H,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8538 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.36155	SlogP: 2.5969	Reactive groups: 0

Topological Properties
Globularity: 0.0555106	Sterimol/B1: 2.24819	Sterimol/B2: 3.61184	Sterimol/B3: 3.74487
Sterimol/B4: 7.8475	Sterimol/L: 17.4865

Surface and Volume Properties
Accessible surface: 637.932	Positive charged surface: 442.567	Negative charged surface: 184.146	Volume: 370.375
Hydrophobic surface: 550.154	Hydrophilic surface: 87.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01797876
IBS-ZINC02181875