MMsINC Database Search


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MMsINC code: MMs03158748

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CCCNC(=O)c1ccc(NC(=O)CCC)cc1)CC

InChI:

InChI=1/C16H24N2O3/c1-3-6-15(19)18-14-9-7-13(8-10-14)16(20)17-11-5-12-21-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9663 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.12907	SlogP: 2.5816	Reactive groups: 0

Topological Properties
Globularity: 0.0112758	Sterimol/B1: 2.4657	Sterimol/B2: 2.80414	Sterimol/B3: 2.88224
Sterimol/B4: 7.38629	Sterimol/L: 21.3582

Surface and Volume Properties
Accessible surface: 624.429	Positive charged surface: 451.003	Negative charged surface: 173.426	Volume: 303.375
Hydrophobic surface: 482.581	Hydrophilic surface: 141.848

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.