MMsINC Database Search


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MMsINC code: MMs01901183

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H19N3O/c1-17-6-8-18(9-7-17)11-15(19)13-10-16-14-5-3-2-4-12(13)14/h2-5,10,16H,6-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9483 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -1.89992	SlogP: 0.1809	Reactive groups: 0

Topological Properties
Globularity: 0.0353604	Sterimol/B1: 3.03475	Sterimol/B2: 3.39071	Sterimol/B3: 3.62741
Sterimol/B4: 5.03069	Sterimol/L: 16.6305

Surface and Volume Properties
Accessible surface: 510.663	Positive charged surface: 374.509	Negative charged surface: 129.656	Volume: 265.5
Hydrophobic surface: 393.578	Hydrophilic surface: 117.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01901182
IBS-ZINC04844333