MMsINC Database Search


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MMsINC code: MMs00122707

Type: Ionized
Formula: C₁₉H₂₅N₃O₂+2

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C19H23N3O2/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19(13-17)22(23)24/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.744 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.28633	SlogP: 0.91962	Reactive groups: 0

Topological Properties
Globularity: 0.100399	Sterimol/B1: 3.20951	Sterimol/B2: 3.22481	Sterimol/B3: 5.42561
Sterimol/B4: 6.47751	Sterimol/L: 17.0414

Surface and Volume Properties
Accessible surface: 596.788	Positive charged surface: 373.698	Negative charged surface: 223.089	Volume: 337
Hydrophobic surface: 477.796	Hydrophilic surface: 118.992

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

search links for this molecule:

Parent related molecule:

MMs00122706
ASINEX-ZINC00351212