MMsINC Database Search


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MMsINC code: MMs00842761

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccccc1)C1CCCCCC1

InChI:

InChI=1/C19H26N2O2/c22-18-12-16(14-21(18)17-10-6-1-2-7-11-17)19(23)20-13-15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2558 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.37119	SlogP: 3.1405	Reactive groups: 0

Topological Properties
Globularity: 0.0529479	Sterimol/B1: 2.76828	Sterimol/B2: 3.72962	Sterimol/B3: 4.10301
Sterimol/B4: 4.81695	Sterimol/L: 18.7502

Surface and Volume Properties
Accessible surface: 594.484	Positive charged surface: 410.036	Negative charged surface: 184.449	Volume: 323.75
Hydrophobic surface: 522.169	Hydrophilic surface: 72.315

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.