MMsINC Database Search


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MMsINC code: MMs01973139

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(CCC(=O)NC2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H20N2O3/c20-15(18-12-6-2-1-3-7-12)10-11-19-16(21)13-8-4-5-9-14(13)17(19)22/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.404 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.46036	SlogP: 2.1216	Reactive groups: 0

Topological Properties
Globularity: 0.036989	Sterimol/B1: 2.4752	Sterimol/B2: 3.42928	Sterimol/B3: 4.33686
Sterimol/B4: 4.48754	Sterimol/L: 18.2703

Surface and Volume Properties
Accessible surface: 561.14	Positive charged surface: 364.943	Negative charged surface: 196.196	Volume: 289.875
Hydrophobic surface: 444.454	Hydrophilic surface: 116.686

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.