MMsINC Database Search


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MMsINC code: MMs02143586

Type: Ionized
Formula: C₁₅H₁₈N₃O₂+

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CC[NH2+]CC2)c1C

InChI:

InChI=1/C15H17N3O2/c1-11-13(15(19)18-9-7-16-8-10-18)14(17-20-11)12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1524 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -2.67133	SlogP: 0.66922	Reactive groups: 0

Topological Properties
Globularity: 0.12635	Sterimol/B1: 2.51029	Sterimol/B2: 3.76086	Sterimol/B3: 4.13849
Sterimol/B4: 8.31096	Sterimol/L: 13.0056

Surface and Volume Properties
Accessible surface: 490.876	Positive charged surface: 319.676	Negative charged surface: 171.2	Volume: 267.625
Hydrophobic surface: 381.397	Hydrophilic surface: 109.479

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:

MMs02143585
MAYBRIDGE-ZINC00158506