MMsINC Database Search


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MMsINC code: MMs00161934

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC1CCC=CC1)c1cccnc1

InChI:

InChI=1/C17H23N3O/c21-17(16-7-4-8-18-13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0167 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -1.19927	SlogP: 0.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0927197	Sterimol/B1: 2.30645	Sterimol/B2: 3.30751	Sterimol/B3: 4.24216
Sterimol/B4: 6.45155	Sterimol/L: 16.0042

Surface and Volume Properties
Accessible surface: 550.38	Positive charged surface: 426.745	Negative charged surface: 123.635	Volume: 300.5
Hydrophobic surface: 448.366	Hydrophilic surface: 102.014

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00161933
ASINEX-ZINC00783023