MMsINC Database Search


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MMsINC code: MMs01580218

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ncccc1)C(C(=O)NCC1CCCCC1)C

InChI:

InChI=1/C16H22N2O3/c1-12(21-16(20)14-9-5-6-10-17-14)15(19)18-11-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0321 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.33554	SlogP: 2.3234	Reactive groups: 0

Topological Properties
Globularity: 0.0354425	Sterimol/B1: 2.23161	Sterimol/B2: 2.51351	Sterimol/B3: 4.13504
Sterimol/B4: 5.70466	Sterimol/L: 18.6246

Surface and Volume Properties
Accessible surface: 579.291	Positive charged surface: 402.956	Negative charged surface: 176.335	Volume: 291.125
Hydrophobic surface: 461.297	Hydrophilic surface: 117.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.