MMsINC Database Search


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MMsINC code: MMs01713642

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(C(C)C)CCCNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C19H30N2O2/c1-14(2)16-9-7-10-17(13-16)19(5,6)21-18(22)20-11-8-12-23-15(3)4/h7,9-10,13,15H,1,8,11-12H2,2-6H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4446 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -4.45257	SlogP: 4.3806	Reactive groups: 1

Topological Properties
Globularity: 0.0430414	Sterimol/B1: 2.2153	Sterimol/B2: 5.0419	Sterimol/B3: 5.08135
Sterimol/B4: 5.56561	Sterimol/L: 18.9201

Surface and Volume Properties
Accessible surface: 661.836	Positive charged surface: 466.094	Negative charged surface: 195.742	Volume: 348
Hydrophobic surface: 506.539	Hydrophilic surface: 155.297

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

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.