MMsINC Database Search


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MMsINC code: MMs02855599

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CCC[N+]([O-])(C)C)c1nn(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6603 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.1241	SlogP: 3.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0625503	Sterimol/B1: 3.57231	Sterimol/B2: 3.92368	Sterimol/B3: 4.69584
Sterimol/B4: 7.81176	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 624.383	Positive charged surface: 421.261	Negative charged surface: 197.15	Volume: 331.25
Hydrophobic surface: 565.344	Hydrophilic surface: 59.039

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