MMsINC Database Search


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MMsINC code: MMs02708088

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19N3O2/c1-3-19(4-2)16-10-8-15(9-11-16)18-13-14-6-5-7-17(12-14)20(21)22/h5-13H,3-4H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6478 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.68168	SlogP: 4.1916	Reactive groups: 0

Topological Properties
Globularity: 0.0547567	Sterimol/B1: 2.11081	Sterimol/B2: 2.49247	Sterimol/B3: 5.18258
Sterimol/B4: 5.93675	Sterimol/L: 17.3163

Surface and Volume Properties
Accessible surface: 571.157	Positive charged surface: 323.266	Negative charged surface: 247.891	Volume: 297.625
Hydrophobic surface: 414.003	Hydrophilic surface: 157.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.