MMsINC Database Search


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MMsINC code: MMs01997303

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1CN(C(=O)C1C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H20N2O3/c20-14-11-19(13-9-5-2-6-10-13)17(22)15(14)16(21)18-12-7-3-1-4-8-12/h2,5-6,9-10,12,15H,1,3-4,7-8,11H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8347 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.36136	SlogP: 1.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0755291	Sterimol/B1: 2.98303	Sterimol/B2: 3.58646	Sterimol/B3: 4.11049
Sterimol/B4: 5.7611	Sterimol/L: 16.8348

Surface and Volume Properties
Accessible surface: 543.78	Positive charged surface: 353.364	Negative charged surface: 190.416	Volume: 289.375
Hydrophobic surface: 440.313	Hydrophilic surface: 103.467

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.