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MMsINC code: MMs00883262

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C(=O)C(NC(=O)C([NH3+])C(CC)C)Cc1ccccc1)C

InChI:

InChI=1/C16H24N2O3/c1-4-11(2)14(17)15(19)18-13(16(20)21-3)10-12-8-6-5-7-9-12/h5-9,11,13-14H,4,10,17H2,1-3H3,(H,18,19)/p+1/t11-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9431 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.91359	SlogP: 0.54347	Reactive groups: 0

Topological Properties
Globularity: 0.179361	Sterimol/B1: 2.34513	Sterimol/B2: 4.12535	Sterimol/B3: 6.07606
Sterimol/B4: 8.34591	Sterimol/L: 13.4748

Surface and Volume Properties
Accessible surface: 572.551	Positive charged surface: 407.753	Negative charged surface: 164.798	Volume: 307.5
Hydrophobic surface: 433.734	Hydrophilic surface: 138.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00883261
CHEMDIV-ZINC02564539