MMsINC Database Search


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MMsINC code: MMs00290224

Type: Ionized
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C14H21N3O2/c1-12-3-4-13(11-16-12)14(18)15-5-2-6-17-7-9-19-10-8-17/h3-4,11H,2,5-10H2,1H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7809 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -0.95301	SlogP: -0.57498	Reactive groups: 0

Topological Properties
Globularity: 0.0527543	Sterimol/B1: 2.57074	Sterimol/B2: 3.76041	Sterimol/B3: 4.64414
Sterimol/B4: 5.072	Sterimol/L: 17.9669

Surface and Volume Properties
Accessible surface: 537.069	Positive charged surface: 429.003	Negative charged surface: 108.066	Volume: 273.625
Hydrophobic surface: 438.42	Hydrophilic surface: 98.649

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:

MMs00290223
ASINEX-ZINC03771008