MMsINC Database Search


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MMsINC code: MMs01179001

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1C(CCC1=O)C(=O)N(Cc1ccncc1)CCCC

InChI:

InChI=1/C15H20N2O3/c1-2-3-10-17(11-12-6-8-16-9-7-12)15(19)13-4-5-14(18)20-13/h6-9,13H,2-5,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2985 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.85178	SlogP: 2.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0990171	Sterimol/B1: 2.17119	Sterimol/B2: 3.33841	Sterimol/B3: 3.34227
Sterimol/B4: 9.52429	Sterimol/L: 12.8842

Surface and Volume Properties
Accessible surface: 504.783	Positive charged surface: 353.075	Negative charged surface: 151.708	Volume: 274.875
Hydrophobic surface: 366.193	Hydrophilic surface: 138.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.