MMsINC Database Search


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MMsINC code: MMs02648193

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O(C(=O)/C(/NC(=O)C1CCC(CC1)CCC)=C/c1cccnc1)C

InChI:

InChI=1/C19H26N2O3/c1-3-5-14-7-9-16(10-8-14)18(22)21-17(19(23)24-2)12-15-6-4-11-20-13-15/h4,6,11-14,16H,3,5,7-10H2,1-2H3,(H,21,22)/b17-12+/t14-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.058 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -4.65259	SlogP: 3.3182	Reactive groups: 0

Topological Properties
Globularity: 0.152195	Sterimol/B1: 2.06373	Sterimol/B2: 3.78719	Sterimol/B3: 5.08141
Sterimol/B4: 8.13408	Sterimol/L: 15.8436

Surface and Volume Properties
Accessible surface: 593.128	Positive charged surface: 453.143	Negative charged surface: 139.986	Volume: 333
Hydrophobic surface: 509.811	Hydrophilic surface: 83.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.