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MMsINC code: MMs03695749

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C1N2CC([NH+](Cc3c2c(N1)ccc3)CC(C)=C)CCC

InChI:

InChI=1/C17H23N3O/c1-4-6-14-11-20-16-13(10-19(14)9-12(2)3)7-5-8-15(16)18-17(20)21/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7335 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.05384	SlogP: 2.4482	Reactive groups: 0

Topological Properties
Globularity: 0.154691	Sterimol/B1: 2.74596	Sterimol/B2: 3.37285	Sterimol/B3: 4.7514
Sterimol/B4: 8.96816	Sterimol/L: 13.5116

Surface and Volume Properties
Accessible surface: 543.179	Positive charged surface: 370.129	Negative charged surface: 173.05	Volume: 301.5
Hydrophobic surface: 402.66	Hydrophilic surface: 140.519

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

MMs03695748
PUBCHEM-ZINC06381372