MMsINC Database Search


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MMsINC code: MMs00018072

Type: Neutral
Formula: C₁₉H₃₀N₂O₃

SMILES:

OC(CN(CC(O)C)C(=O)NC(C)(C)c1cc(ccc1)C(C)=C)C

InChI:

InChI=1/C19H30N2O3/c1-13(2)16-8-7-9-17(10-16)19(5,6)20-18(24)21(11-14(3)22)12-15(4)23/h7-10,14-15,22-23H,1,11-12H2,2-6H3,(H,20,24)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1456 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -3.59709	SlogP: 3.0395	Reactive groups: 0

Topological Properties
Globularity: 0.159094	Sterimol/B1: 3.5724	Sterimol/B2: 4.99791	Sterimol/B3: 5.16122
Sterimol/B4: 5.74286	Sterimol/L: 15.1277

Surface and Volume Properties
Accessible surface: 611.019	Positive charged surface: 416.412	Negative charged surface: 194.607	Volume: 354.375
Hydrophobic surface: 438.504	Hydrophilic surface: 172.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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.