MMsINC Database Search


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MMsINC code: MMs02827793

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(C(=O)c1ccc(N)cc1)C(CNC(CC)C)C

InChI:

InChI=1/C14H22N2O2/c1-4-10(2)16-9-11(3)18-14(17)12-5-7-13(15)8-6-12/h5-8,10-11,16H,4,9,15H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.229 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.43783	SlogP: 2.2022	Reactive groups: 0

Topological Properties
Globularity: 0.127188	Sterimol/B1: 2.29523	Sterimol/B2: 3.12587	Sterimol/B3: 5.70308
Sterimol/B4: 6.10608	Sterimol/L: 14.9401

Surface and Volume Properties
Accessible surface: 530.834	Positive charged surface: 364.934	Negative charged surface: 165.899	Volume: 266.875
Hydrophobic surface: 374.94	Hydrophilic surface: 155.894

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

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

MMs02827794
PUBCHEM-ZINC01854843