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CHEMDIV-ZINC03044521

MMsINC code: MMs00907308

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(NCCC[NH+]1CCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H24N4O/c27-22(24-10-5-15-26-13-3-4-14-26)19-16-21(17-8-11-23-12-9-17)25-20-7-2-1-6-18(19)20/h1-2,6-9,11-12,16H,3-5,10,13-15H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -3.88424	SlogP: 2.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0443622	Sterimol/B1: 2.5541	Sterimol/B2: 3.45715	Sterimol/B3: 4.27163
Sterimol/B4: 10.9845	Sterimol/L: 17.4278

Surface and Volume Properties
Accessible surface: 663.885	Positive charged surface: 488.389	Negative charged surface: 167.712	Volume: 368.875
Hydrophobic surface: 565.22	Hydrophilic surface: 98.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00907307
CHEMDIV-ZINC03044521