MMsINC Database Search


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MMsINC code: MMs00843194

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(C(CC1)C(=O)NCc1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C19H26N2O2/c1-14-7-9-15(10-8-14)13-20-19(23)17-11-12-18(22)21(17)16-5-3-2-4-6-16/h7-10,16-17H,2-6,11-13H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4766 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.77518	SlogP: 3.20132	Reactive groups: 0

Topological Properties
Globularity: 0.0659315	Sterimol/B1: 3.28296	Sterimol/B2: 3.81893	Sterimol/B3: 4.15102
Sterimol/B4: 5.86209	Sterimol/L: 17.3735

Surface and Volume Properties
Accessible surface: 595.638	Positive charged surface: 420.276	Negative charged surface: 175.362	Volume: 321.75
Hydrophobic surface: 539.588	Hydrophilic surface: 56.05

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.