MMsINC Database Search


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MMsINC code: MMs03696539

Type: Ionized
Formula: C₂₁H₂₁N₄O+

SMILES:

O=C(N(C(C)c1ccccc1)Cc1[nH+]c[nH]c1)c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C21H20N4O/c1-15(16-5-3-2-4-6-16)25(13-19-12-22-14-24-19)21(26)18-7-8-20-17(11-18)9-10-23-20/h2-12,14-15,23H,13H2,1H3,(H,22,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2384 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.31068	SlogP: 4.0756	Reactive groups: 0

Topological Properties
Globularity: 0.130309	Sterimol/B1: 2.38272	Sterimol/B2: 4.85699	Sterimol/B3: 5.57007
Sterimol/B4: 6.72646	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 584.365	Positive charged surface: 397.926	Negative charged surface: 183.749	Volume: 349.375
Hydrophobic surface: 396.48	Hydrophilic surface: 187.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs03696538
PUBCHEM-ZINC06381976