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MMsINC code: MMs01714813

Type: Neutral
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)C[NH2+]C(CC)CC)C

InChI:

InChI=1/C16H24N2O3/c1-4-14(5-2)17-11-15(19)18-10-12-6-8-13(9-7-12)16(20)21-3/h6-9,14,17H,4-5,10-11H2,1-3H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6987 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.71325	SlogP: 1.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0817539	Sterimol/B1: 2.2013	Sterimol/B2: 3.18271	Sterimol/B3: 5.17245
Sterimol/B4: 7.49042	Sterimol/L: 17.3487

Surface and Volume Properties
Accessible surface: 602.88	Positive charged surface: 440.186	Negative charged surface: 162.694	Volume: 308.375
Hydrophobic surface: 452.065	Hydrophilic surface: 150.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01714814
ENAMINE-ZINC06940319