MMsINC Database Search


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MMsINC code: MMs00780030

Type: Ionized
Formula: C₁₅H₂₅N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CC[NH+](CC1)C(CC)C

InChI:

InChI=1/C15H23N3O2/c1-3-13(2)17-10-8-16(9-11-17)12-14-4-6-15(7-5-14)18(19)20/h4-7,13H,3,8-12H2,1-2H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.792 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -2.9007	SlogP: -0.0569	Reactive groups: 0

Topological Properties
Globularity: 0.131652	Sterimol/B1: 2.41591	Sterimol/B2: 2.91221	Sterimol/B3: 5.1257
Sterimol/B4: 5.89586	Sterimol/L: 15.4439

Surface and Volume Properties
Accessible surface: 535.596	Positive charged surface: 357.185	Negative charged surface: 178.411	Volume: 292.375
Hydrophobic surface: 380.479	Hydrophilic surface: 155.117

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

search links for this molecule:

Parent related molecule:

MMs00780029
CHEMBRIDGE-ZINC04724458