MMsINC Database Search


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MMsINC code: MMs00082391

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)NC2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H20N2O3/c20-15(18-12-6-1-2-7-12)10-5-11-19-16(21)13-8-3-4-9-14(13)17(19)22/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4828 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.14691	SlogP: 2.1216	Reactive groups: 0

Topological Properties
Globularity: 0.0454733	Sterimol/B1: 2.15969	Sterimol/B2: 4.03203	Sterimol/B3: 4.21232
Sterimol/B4: 4.90225	Sterimol/L: 18.2639

Surface and Volume Properties
Accessible surface: 568.756	Positive charged surface: 370.878	Negative charged surface: 197.879	Volume: 292.375
Hydrophobic surface: 453.358	Hydrophilic surface: 115.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.