MMsINC Database Search


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MMsINC code: MMs00717699

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CCCNC(=O)C(=O)Nc1ccc(cc1)CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5876 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -4.12353	SlogP: 2.12037	Reactive groups: 0

Topological Properties
Globularity: 0.021471	Sterimol/B1: 2.37016	Sterimol/B2: 2.5138	Sterimol/B3: 4.35884
Sterimol/B4: 6.43443	Sterimol/L: 21.6015

Surface and Volume Properties
Accessible surface: 615.456	Positive charged surface: 455.901	Negative charged surface: 159.555	Volume: 302
Hydrophobic surface: 486.796	Hydrophilic surface: 128.66

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.