MMsINC Database Search


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MMsINC code: MMs03155020

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NC(CCC)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H24N2O2/c1-4-6-12(3)17-16(20)13-8-10-14(11-9-13)18-15(19)7-5-2/h8-12H,4-7H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7513 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.82886	SlogP: 3.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0399551	Sterimol/B1: 2.33136	Sterimol/B2: 2.84068	Sterimol/B3: 3.97621
Sterimol/B4: 7.08906	Sterimol/L: 18.5912

Surface and Volume Properties
Accessible surface: 581.975	Positive charged surface: 397.337	Negative charged surface: 184.638	Volume: 292.875
Hydrophobic surface: 441.081	Hydrophilic surface: 140.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.