MMsINC Database Search


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MMsINC code: MMs00447520

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC1CCCC1)Cc1ccccc1)C

InChI:

InChI=1/C16H22N2O3/c1-21-15(19)14(11-12-7-3-2-4-8-12)18-16(20)17-13-9-5-6-10-13/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8746 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.79779	SlogP: 2.01247	Reactive groups: 1

Topological Properties
Globularity: 0.08431	Sterimol/B1: 1.99774	Sterimol/B2: 3.31575	Sterimol/B3: 3.50104
Sterimol/B4: 10.9638	Sterimol/L: 13.4129

Surface and Volume Properties
Accessible surface: 565.746	Positive charged surface: 399.362	Negative charged surface: 166.384	Volume: 292.25
Hydrophobic surface: 493.731	Hydrophilic surface: 72.015

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.