MMsINC Database Search


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MMsINC code: MMs01189755

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CCCC1C(=O)N(Cc1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C18H22N2O2/c1-13(2)20(18(21)17-8-5-9-22-17)12-14-10-15-6-3-4-7-16(15)19-11-14/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.654 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.363	SlogP: 3.4172	Reactive groups: 0

Topological Properties
Globularity: 0.123068	Sterimol/B1: 2.53926	Sterimol/B2: 3.64884	Sterimol/B3: 3.70278
Sterimol/B4: 8.32394	Sterimol/L: 13.5295

Surface and Volume Properties
Accessible surface: 533.428	Positive charged surface: 348.464	Negative charged surface: 179.502	Volume: 301.25
Hydrophobic surface: 436.936	Hydrophilic surface: 96.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.