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MMsINC code: MMs02064757

Type: Ionized
Formula: C₂₂H₃₀N₃O₂+

SMILES:

O(C)c1ccccc1C(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H29N3O2/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-23-22(26)19-6-4-5-7-21(19)27-3/h4-11,20H,12-16H2,1-3H3,(H,23,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6782 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -3.74344	SlogP: 1.40052	Reactive groups: 0

Topological Properties
Globularity: 0.0870009	Sterimol/B1: 3.1533	Sterimol/B2: 3.62933	Sterimol/B3: 3.71904
Sterimol/B4: 10.0217	Sterimol/L: 17.4994

Surface and Volume Properties
Accessible surface: 664.663	Positive charged surface: 516.903	Negative charged surface: 147.76	Volume: 386.5
Hydrophobic surface: 639.128	Hydrophilic surface: 25.535

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

MMs02064756
IFLAB-ZINC04850804