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MMsINC code: MMs01180227

Type: Neutral
Formula: C₂₄H₂₁N₄O₃+

SMILES:

O1c2cc(ccc2OC1)C(=O)N(Cc1cccnc1)Cc1[nH+]c([nH]c1)-c1ccccc1

InChI:

InChI=1/C24H20N4O3/c29-24(19-8-9-21-22(11-19)31-16-30-21)28(14-17-5-4-10-25-12-17)15-20-13-26-23(27-20)18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5826 kcal/mol

Physical Properties
Molecular Weight: 413.457 g/mol	logS: -5.07619	SlogP: 3.9949	Reactive groups: 0

Topological Properties
Globularity: 0.145993	Sterimol/B1: 3.25457	Sterimol/B2: 6.09668	Sterimol/B3: 6.90661
Sterimol/B4: 7.03265	Sterimol/L: 15.8357

Surface and Volume Properties
Accessible surface: 683.427	Positive charged surface: 454.477	Negative charged surface: 228.95	Volume: 394.125
Hydrophobic surface: 525.576	Hydrophilic surface: 157.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01180228
COMGENEX-ZINC06677721