MMsINC Database Search


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MMsINC code: MMs01369220

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1cc(cc(c1)C)C)CC(=O)NCCC

InChI:

InChI=1/C16H22N2O4/c1-4-5-17-14(19)10-22-15(20)9-18-16(21)13-7-11(2)6-12(3)8-13/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8707 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.58857	SlogP: 1.10264	Reactive groups: 1

Topological Properties
Globularity: 0.0074194	Sterimol/B1: 2.37565	Sterimol/B2: 2.51275	Sterimol/B3: 4.32401
Sterimol/B4: 4.90171	Sterimol/L: 21.6408

Surface and Volume Properties
Accessible surface: 626.225	Positive charged surface: 419.889	Negative charged surface: 206.336	Volume: 304.375
Hydrophobic surface: 458.503	Hydrophilic surface: 167.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.