MMsINC Database Search


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MMsINC code: MMs02491959

Type: Ionized
Formula: C₁₈H₂₀N₃O₃+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=N)c(NCC[NH2+]CCO)cc1

InChI:

InChI=1/C18H19N3O3/c19-17-11-3-1-2-4-12(11)18(24)15-13(5-6-14(23)16(15)17)21-8-7-20-9-10-22/h1-6,19-23H,7-10H2/p+1/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6931 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -3.06028	SlogP: 0.32037	Reactive groups: 0

Topological Properties
Globularity: 0.0162601	Sterimol/B1: 2.85919	Sterimol/B2: 2.98127	Sterimol/B3: 4.51564
Sterimol/B4: 7.29611	Sterimol/L: 17.1719

Surface and Volume Properties
Accessible surface: 575.925	Positive charged surface: 401.375	Negative charged surface: 174.55	Volume: 307.75
Hydrophobic surface: 395.39	Hydrophilic surface: 180.535

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02491958
NCID-ZINC05733141