MMsINC Database Search


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MMsINC code: MMs00852018

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

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

InChI:

InChI=1/C19H28N2O3/c1-5-14(3)20-18(23)19(4)12-11-17(22)21(19)13-15-7-9-16(10-8-15)24-6-2/h7-10,14H,5-6,11-13H2,1-4H3,(H,20,23)/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3256 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.39111	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.184953	Sterimol/B1: 2.3311	Sterimol/B2: 2.44559	Sterimol/B3: 5.60636
Sterimol/B4: 9.52381	Sterimol/L: 14.2681

Surface and Volume Properties
Accessible surface: 595.854	Positive charged surface: 414.992	Negative charged surface: 180.862	Volume: 344.5
Hydrophobic surface: 463.683	Hydrophilic surface: 132.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.