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MMsINC code: MMs02401950

Type: Ionized
Formula: C₂₂H₃₂N₂O+2

SMILES:

OCCCC[NH+]1CC([NH+](CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H30N2O/c1-19-18-23(14-8-9-17-25)15-16-24(19)22(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22,25H,8-9,14-18H2,1H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.996 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.55039	SlogP: 0.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0871156	Sterimol/B1: 2.27751	Sterimol/B2: 2.81792	Sterimol/B3: 5.2251
Sterimol/B4: 9.44467	Sterimol/L: 17.7419

Surface and Volume Properties
Accessible surface: 644.306	Positive charged surface: 468.347	Negative charged surface: 175.959	Volume: 377
Hydrophobic surface: 554.231	Hydrophilic surface: 90.075

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

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:

MMs02401949
NCID-ZINC04769213