MMsINC Database Search


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MMsINC code: MMs00178152

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1C(CC(CC1C)C)C

InChI:

InChI=1/C19H24N2O2/c1-12-5-7-16(8-6-12)18-11-17(20-23-18)19(22)21-14(3)9-13(2)10-15(21)4/h5-8,11,13-15H,9-10H2,1-4H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.041 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -5.01718	SlogP: 4.29912	Reactive groups: 0

Topological Properties
Globularity: 0.046032	Sterimol/B1: 3.55113	Sterimol/B2: 3.89028	Sterimol/B3: 4.41113
Sterimol/B4: 4.92826	Sterimol/L: 18.0988

Surface and Volume Properties
Accessible surface: 575.541	Positive charged surface: 370.93	Negative charged surface: 204.611	Volume: 320.5
Hydrophobic surface: 485.173	Hydrophilic surface: 90.368

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

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.