MMsINC Database Search


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MMsINC code: MMs01121006

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(\N=C\1/c2c([nH]c(C)c2CC)CCC/1)C(=O)CCC1CCCC1

InChI:

InChI=1/C19H28N2O2/c1-3-15-13(2)20-16-9-6-10-17(19(15)16)21-23-18(22)12-11-14-7-4-5-8-14/h14,20H,3-12H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.975 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.74909	SlogP: 4.43946	Reactive groups: 0

Topological Properties
Globularity: 0.033315	Sterimol/B1: 2.17428	Sterimol/B2: 2.3929	Sterimol/B3: 4.41836
Sterimol/B4: 8.53789	Sterimol/L: 18.2248

Surface and Volume Properties
Accessible surface: 611.463	Positive charged surface: 478.336	Negative charged surface: 133.127	Volume: 334.5
Hydrophobic surface: 519.89	Hydrophilic surface: 91.573

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.