MMsINC Database Search


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MMsINC code: MMs00851971

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C20H28N2O3/c1-3-25-17-10-8-15(9-11-17)14-22-18(23)12-13-20(22,2)19(24)21-16-6-4-5-7-16/h8-11,16H,3-7,12-14H2,1-2H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8034 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.49084	SlogP: 3.2916	Reactive groups: 0

Topological Properties
Globularity: 0.177747	Sterimol/B1: 3.92949	Sterimol/B2: 4.13978	Sterimol/B3: 4.62635
Sterimol/B4: 7.27162	Sterimol/L: 14.7357

Surface and Volume Properties
Accessible surface: 566.529	Positive charged surface: 396.868	Negative charged surface: 169.66	Volume: 347.375
Hydrophobic surface: 464.831	Hydrophilic surface: 101.698

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.