MMsINC Database Search


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MMsINC code: MMs01669034

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(NC(C(=O)NCCC)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H22N2O2/c1-3-11-19-18(22)13(2)20-17(21)12-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,3,11-12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2996 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.49912	SlogP: 2.41317	Reactive groups: 0

Topological Properties
Globularity: 0.0432681	Sterimol/B1: 2.97383	Sterimol/B2: 3.55738	Sterimol/B3: 4.206
Sterimol/B4: 5.46952	Sterimol/L: 17.9751

Surface and Volume Properties
Accessible surface: 587.53	Positive charged surface: 374.977	Negative charged surface: 204.304	Volume: 306.375
Hydrophobic surface: 473.353	Hydrophilic surface: 114.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.