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MMsINC code: MMs03578489

Type: Ionized
Formula: C₂₂H₃₃N₃O₃+2

SMILES:

O1CC[NH+](CC1)CCn1cccc1C[NH+]1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C22H31N3O3/c1-26-21-14-18-5-7-24(16-19(18)15-22(21)27-2)17-20-4-3-6-25(20)9-8-23-10-12-28-13-11-23/h3-4,6,14-15H,5,7-13,16-17H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.363 kcal/mol

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -1.9396	SlogP: 0.36077	Reactive groups: 0

Topological Properties
Globularity: 0.0480323	Sterimol/B1: 1.969	Sterimol/B2: 2.39326	Sterimol/B3: 4.94883
Sterimol/B4: 9.60309	Sterimol/L: 19.3702

Surface and Volume Properties
Accessible surface: 709.654	Positive charged surface: 591.838	Negative charged surface: 117.816	Volume: 401.375
Hydrophobic surface: 621.975	Hydrophilic surface: 87.679

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

MMs03578488
PUBCHEM-ZINC06170167