MMsINC Database Search


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MMsINC code: MMs00657177

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)NC3CCCCC3)c1C)cccc2

InChI:

InChI=1/C19H24N2O2/c1-13-19(14(2)22)16-10-6-7-11-17(16)21(13)12-18(23)20-15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4608 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.83816	SlogP: 3.86762	Reactive groups: 0

Topological Properties
Globularity: 0.102192	Sterimol/B1: 2.08279	Sterimol/B2: 2.89319	Sterimol/B3: 4.89768
Sterimol/B4: 8.52183	Sterimol/L: 15.351

Surface and Volume Properties
Accessible surface: 583.376	Positive charged surface: 380.401	Negative charged surface: 198.231	Volume: 321.75
Hydrophobic surface: 515.596	Hydrophilic surface: 67.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.