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MMsINC code: MMs03776769

Type: Neutral
Formula: C₂₄H₂₁N₄O+

SMILES:

O(C)c1ccc(cc1)-c1[nH]nc(c1-c1[n+](c2c([nH]1)cccc2)C)-c1ccccc
1

InChI:

InChI=1/C24H20N4O/c1-28-20-11-7-6-10-19(20)25-24(28)21-22(16-8-4-3-5-9-16)26-27-23(21)17-12-14-18(29-2)15-13-17/h3-15H,1-2H3,(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.66 kcal/mol

Physical Properties
Molecular Weight: 381.459 g/mol	logS: -7.63664	SlogP: 5.0843	Reactive groups: 0

Topological Properties
Globularity: 0.110689	Sterimol/B1: 2.35799	Sterimol/B2: 5.65765	Sterimol/B3: 6.09499
Sterimol/B4: 6.54531	Sterimol/L: 17.1177

Surface and Volume Properties
Accessible surface: 636.135	Positive charged surface: 415.118	Negative charged surface: 221.017	Volume: 375.75
Hydrophobic surface: 535.448	Hydrophilic surface: 100.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.