MMsINC Database Search


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MMsINC code: MMs02364525

Type: Neutral
Formula: C₁₉H₁₉N₄O+

SMILES:

O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(N)cc1

InChI:

InChI=1/C19H18N4O/c1-23-12-10-18(11-13-23)21-16-6-8-17(9-7-16)22-19(24)14-2-4-15(20)5-3-14/h2-13H,1H3,(H3,20,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.63 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -3.30755	SlogP: 3.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0123365	Sterimol/B1: 2.09811	Sterimol/B2: 2.74431	Sterimol/B3: 2.76672
Sterimol/B4: 7.42547	Sterimol/L: 19.5432

Surface and Volume Properties
Accessible surface: 593.759	Positive charged surface: 413.473	Negative charged surface: 180.287	Volume: 314.875
Hydrophobic surface: 419.377	Hydrophilic surface: 174.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.