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MMsINC code: MMs02313838

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

OC(Cc1ccccc1)CN1CC[NH+](CC1)CC(O)Cc1ccccc1

InChI:

InChI=1/C22H30N2O2/c25-21(15-19-7-3-1-4-8-19)17-23-11-13-24(14-12-23)18-22(26)16-20-9-5-2-6-10-20/h1-10,21-22,25-26H,11-18H2/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.144 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -2.76443	SlogP: 0.39404	Reactive groups: 0

Topological Properties
Globularity: 0.0517715	Sterimol/B1: 2.61122	Sterimol/B2: 3.32837	Sterimol/B3: 4.0862
Sterimol/B4: 7.30669	Sterimol/L: 20.0977

Surface and Volume Properties
Accessible surface: 680.299	Positive charged surface: 479.161	Negative charged surface: 201.139	Volume: 381.625
Hydrophobic surface: 609.998	Hydrophilic surface: 70.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02313837
NCID-ZINC01679214