MMsINC Database Search


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MMsINC code: MMs01324311

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C19H28N2O3/c1-13-6-5-7-17(14(13)2)20-18(22)12-24-19(23)15-8-10-16(11-9-15)21(3)4/h8-11,13-14,17H,5-7,12H2,1-4H3,(H,20,22)/t13-,14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1309 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -4.05472	SlogP: 2.8503	Reactive groups: 0

Topological Properties
Globularity: 0.0391541	Sterimol/B1: 2.42897	Sterimol/B2: 2.96049	Sterimol/B3: 5.26343
Sterimol/B4: 5.79331	Sterimol/L: 19.3864

Surface and Volume Properties
Accessible surface: 629.372	Positive charged surface: 463.37	Negative charged surface: 166.002	Volume: 340.25
Hydrophobic surface: 516.763	Hydrophilic surface: 112.609

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

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.