MMsINC Database Search


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MMsINC code: MMs03158745

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O=C(NC(CCCCCC)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H30N2O2/c1-4-6-7-8-10-15(3)20-19(23)16-11-13-17(14-12-16)21-18(22)9-5-2/h11-15H,4-10H2,1-3H3,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5749 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -5.37452	SlogP: 4.5139	Reactive groups: 0

Topological Properties
Globularity: 0.0291366	Sterimol/B1: 2.09048	Sterimol/B2: 3.05968	Sterimol/B3: 3.7727
Sterimol/B4: 9.66795	Sterimol/L: 20.7958

Surface and Volume Properties
Accessible surface: 672.236	Positive charged surface: 481.757	Negative charged surface: 190.479	Volume: 346.75
Hydrophobic surface: 531.878	Hydrophilic surface: 140.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.