MMsINC Database Search


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MMsINC code: MMs00453430

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCCCCC)Cc1ccccc1)C

InChI:

InChI=1/C16H24N2O3/c1-3-4-8-11-17-16(20)18-14(15(19)21-2)12-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(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)=20.3911 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.40129	SlogP: 2.26007	Reactive groups: 1

Topological Properties
Globularity: 0.0550445	Sterimol/B1: 3.14834	Sterimol/B2: 3.81585	Sterimol/B3: 6.38013
Sterimol/B4: 6.5964	Sterimol/L: 16.1429

Surface and Volume Properties
Accessible surface: 605.427	Positive charged surface: 436.426	Negative charged surface: 169.001	Volume: 301.875
Hydrophobic surface: 500.798	Hydrophilic surface: 104.629

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.