MMsINC Database Search


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MMsINC code: MMs01871936

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C1N(c2c(C=C1CN1CC[NH2+]CC1)cccc2)C

InChI:

InChI=1/C15H19N3O/c1-17-14-5-3-2-4-12(14)10-13(15(17)19)11-18-8-6-16-7-9-18/h2-5,10,16H,6-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6992 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -1.90807	SlogP: -0.0746	Reactive groups: 0

Topological Properties
Globularity: 0.0911225	Sterimol/B1: 2.29366	Sterimol/B2: 3.28833	Sterimol/B3: 4.04896
Sterimol/B4: 7.26574	Sterimol/L: 14.62

Surface and Volume Properties
Accessible surface: 497.985	Positive charged surface: 398.632	Negative charged surface: 99.3522	Volume: 264.875
Hydrophobic surface: 405.149	Hydrophilic surface: 92.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01871935
IBS-ZINC03882769