MMsINC Database Search


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MMsINC code: MMs00078092

Type: Ionized
Formula: C₁₅H₂₄N₃O₂+

SMILES:

OCCN1CC[NH+](CC1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C15H23N3O2/c19-13-12-18-10-8-17(9-11-18)7-6-15(20)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3581 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -1.18658	SlogP: -0.792	Reactive groups: 0

Topological Properties
Globularity: 0.0332539	Sterimol/B1: 3.43651	Sterimol/B2: 3.59831	Sterimol/B3: 3.60709
Sterimol/B4: 4.14875	Sterimol/L: 19.0336

Surface and Volume Properties
Accessible surface: 555.189	Positive charged surface: 416.914	Negative charged surface: 138.275	Volume: 290.25
Hydrophobic surface: 449.901	Hydrophilic surface: 105.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00078091
ASINEX-ZINC00119855