MMsINC Database Search


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MMsINC code: MMs00338595

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C16H24N2O3/c1-2-15(21-14-6-4-3-5-7-14)16(19)17-8-9-18-10-12-20-13-11-18/h3-7,15H,2,8-13H2,1H3,(H,17,19)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1022 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.30179	SlogP: -0.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0947033	Sterimol/B1: 2.5392	Sterimol/B2: 3.63516	Sterimol/B3: 3.98185
Sterimol/B4: 8.93898	Sterimol/L: 14.4331

Surface and Volume Properties
Accessible surface: 569.104	Positive charged surface: 433.055	Negative charged surface: 136.049	Volume: 303.75
Hydrophobic surface: 477.495	Hydrophilic surface: 91.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00338594
ASINEX-ZINC04454886