MMsINC Database Search


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MMsINC code: MMs00063715

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1C)C)C1CCCCC1

InChI:

InChI=1/C19H26N2O2/c1-13-8-9-14(2)17(10-13)20-19(23)15-11-18(22)21(12-15)16-6-4-3-5-7-16/h8-10,15-16H,3-7,11-12H2,1-2H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9811 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.54632	SlogP: 3.42314	Reactive groups: 0

Topological Properties
Globularity: 0.038294	Sterimol/B1: 1.969	Sterimol/B2: 3.44929	Sterimol/B3: 3.72676
Sterimol/B4: 7.74191	Sterimol/L: 17.5796

Surface and Volume Properties
Accessible surface: 593.398	Positive charged surface: 419.934	Negative charged surface: 173.464	Volume: 323.5
Hydrophobic surface: 540.907	Hydrophilic surface: 52.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.