MMsINC Database Search


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MMsINC code: MMs01825048

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)NCCC(C)C

InChI:

InChI=1/C16H24N2O3/c1-12(2)8-10-17-15(19)16(20)18-11-9-13-4-6-14(21-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1465 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.37485	SlogP: 1.51617	Reactive groups: 0

Topological Properties
Globularity: 0.0253202	Sterimol/B1: 2.60209	Sterimol/B2: 3.34061	Sterimol/B3: 3.58273
Sterimol/B4: 4.88815	Sterimol/L: 21.5031

Surface and Volume Properties
Accessible surface: 607.217	Positive charged surface: 432.986	Negative charged surface: 174.231	Volume: 300.875
Hydrophobic surface: 449.644	Hydrophilic surface: 157.573

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.