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CHEMDIV-ZINC04910352

MMsINC code: MMs00964299

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C24H28N4O2/c1-2-18-7-3-5-9-21(18)26-23-17-20(19-8-4-6-10-22(19)27-23)24(29)25-11-12-28-13-15-30-16-14-28/h3-10,17H,2,11-16H2,1H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.8918	SlogP: 2.18567	Reactive groups: 0

Topological Properties
Globularity: 0.0276316	Sterimol/B1: 2.40299	Sterimol/B2: 3.33766	Sterimol/B3: 3.56835
Sterimol/B4: 11.4659	Sterimol/L: 20.0494

Surface and Volume Properties
Accessible surface: 733.405	Positive charged surface: 512.449	Negative charged surface: 216.089	Volume: 415.375
Hydrophobic surface: 610.954	Hydrophilic surface: 122.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00964298
CHEMDIV-ZINC04910352