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MMsINC code: MMs03618635

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O(CC)c1cc(ccc1)C([NH+]1CCNCC1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C22H25N3O/c1-2-26-20-8-5-7-18(15-20)22(25-12-10-23-11-13-25)19-14-17-6-3-4-9-21(17)24-16-19/h3-9,14-16,22-23H,2,10-13H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.005 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.88175	SlogP: 2.3065	Reactive groups: 0

Topological Properties
Globularity: 0.160962	Sterimol/B1: 2.61595	Sterimol/B2: 3.92894	Sterimol/B3: 6.07688
Sterimol/B4: 9.22031	Sterimol/L: 15.6802

Surface and Volume Properties
Accessible surface: 646.91	Positive charged surface: 459.543	Negative charged surface: 181.955	Volume: 365.375
Hydrophobic surface: 555.602	Hydrophilic surface: 91.308

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

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Parent related molecule:

MMs03618634
PUBCHEM-ZINC06223572