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MMsINC code: MMs00893912

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O(CC)c1ccc(NC(=O)N(C(C)c2cccnc2)CC[NH+](C)C)cc1

InChI:

InChI=1/C20H28N4O2/c1-5-26-19-10-8-18(9-11-19)22-20(25)24(14-13-23(3)4)16(2)17-7-6-12-21-15-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6429 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -2.41026	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.0960286	Sterimol/B1: 4.12325	Sterimol/B2: 4.56913	Sterimol/B3: 4.73163
Sterimol/B4: 7.05131	Sterimol/L: 19.1294

Surface and Volume Properties
Accessible surface: 676.815	Positive charged surface: 503.225	Negative charged surface: 173.59	Volume: 378.625
Hydrophobic surface: 536.837	Hydrophilic surface: 139.978

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:

MMs00893911
CHEMDIV-ZINC02933981