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MMsINC code: MMs01677807

Type: Neutral
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O(C(=O)C([NH2+]CC(=O)Nc1cc(C)c(cc1)C)C)C

InChI:

InChI=1/C14H20N2O3/c1-9-5-6-12(7-10(9)2)16-13(17)8-15-11(3)14(18)19-4/h5-7,11,15H,8H2,1-4H3,(H,16,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1622 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -3.01274	SlogP: 0.36684	Reactive groups: 0

Topological Properties
Globularity: 0.0383642	Sterimol/B1: 2.97978	Sterimol/B2: 3.61933	Sterimol/B3: 3.84523
Sterimol/B4: 5.35326	Sterimol/L: 18.2599

Surface and Volume Properties
Accessible surface: 543.562	Positive charged surface: 380.969	Negative charged surface: 162.593	Volume: 272.5
Hydrophobic surface: 423.096	Hydrophilic surface: 120.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01677808
ENAMINE-ZINC06584745