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MMsINC code: MMs01349573

Type: Ionized
Formula: C₂₂H₂₃N₄O+

SMILES:

o1c2c(ncnc2NC2CC[NH+](CC2)Cc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H22N4O/c1-2-6-16(7-3-1)14-26-12-10-17(11-13-26)25-22-21-20(23-15-24-22)18-8-4-5-9-19(18)27-21/h1-9,15,17H,10-14H2,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1307 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.85005	SlogP: 3.3018	Reactive groups: 0

Topological Properties
Globularity: 0.081425	Sterimol/B1: 2.38667	Sterimol/B2: 4.09039	Sterimol/B3: 5.79784
Sterimol/B4: 6.74472	Sterimol/L: 19.3317

Surface and Volume Properties
Accessible surface: 647.359	Positive charged surface: 450.182	Negative charged surface: 191.497	Volume: 360.125
Hydrophobic surface: 539.681	Hydrophilic surface: 107.678

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

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Parent related molecule:

MMs01349572
ENAMINE-ZINC03284034