MMsINC Database Search


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MMsINC code: MMs00800822

Type: Ionized
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O(C(=O)c1cc(N)c(N2CC[NH+](CC2)CC)cc1)C

InChI:

InChI=1/C14H21N3O2/c1-3-16-6-8-17(9-7-16)13-5-4-11(10-12(13)15)14(18)19-2/h4-5,10H,3,6-9,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.959 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.76445	SlogP: -0.2198	Reactive groups: 0

Topological Properties
Globularity: 0.0488925	Sterimol/B1: 2.86433	Sterimol/B2: 3.83848	Sterimol/B3: 4.03358
Sterimol/B4: 4.37055	Sterimol/L: 17.4374

Surface and Volume Properties
Accessible surface: 518.431	Positive charged surface: 417.416	Negative charged surface: 101.015	Volume: 271.125
Hydrophobic surface: 381.097	Hydrophilic surface: 137.334

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

MMs00800821
CHEMBRIDGE-ZINC04843487