MMsINC Database Search


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MMsINC code: MMs01931517

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)CCCc1ccccc1

InChI:

InChI=1/C15H19N3O/c19-15(17-10-9-14-11-16-12-18-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,16,18)(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8824 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -2.55174	SlogP: 1.51034	Reactive groups: 0

Topological Properties
Globularity: 0.0404643	Sterimol/B1: 2.097	Sterimol/B2: 3.60572	Sterimol/B3: 3.81024
Sterimol/B4: 4.41801	Sterimol/L: 18.7328

Surface and Volume Properties
Accessible surface: 560.834	Positive charged surface: 430.234	Negative charged surface: 130.601	Volume: 272.125
Hydrophobic surface: 397.372	Hydrophilic surface: 163.462

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

MMs01931516
IBS-ZINC05210194