MMsINC Database Search


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MMsINC code: MMs02141584

Type: Ionized
Formula: C₁₅H₁₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C15H17N3O2/c19-14(11-18-7-9-20-10-8-18)17-13-5-1-3-12-4-2-6-16-15(12)13/h1-6H,7-11H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0875 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -2.34049	SlogP: 0.0884	Reactive groups: 0

Topological Properties
Globularity: 0.0481963	Sterimol/B1: 2.56548	Sterimol/B2: 3.06393	Sterimol/B3: 4.21449
Sterimol/B4: 7.4099	Sterimol/L: 15.7279

Surface and Volume Properties
Accessible surface: 510.72	Positive charged surface: 380.066	Negative charged surface: 125.657	Volume: 269.875
Hydrophobic surface: 427.758	Hydrophilic surface: 82.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02141583
MAYBRIDGE-ZINC00150483