MMsINC Database Search


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MMsINC code: MMs00095743

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C15H20N2O3/c18-14(4-3-5-15(19)20)16-12-6-8-13(9-7-12)17-10-1-2-11-17/h6-9H,1-5,10-11H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.674 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.02821	SlogP: 2.4802	Reactive groups: 0

Topological Properties
Globularity: 0.0217218	Sterimol/B1: 2.94076	Sterimol/B2: 3.21494	Sterimol/B3: 3.30942
Sterimol/B4: 4.84198	Sterimol/L: 18.5492

Surface and Volume Properties
Accessible surface: 537.116	Positive charged surface: 378.727	Negative charged surface: 158.389	Volume: 271
Hydrophobic surface: 379.391	Hydrophilic surface: 157.725

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00095744
ASINEX-ZINC00236000