MMsINC Database Search


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MMsINC code: MMs02701794

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)NC1CCCCCC1)cccc2

InChI:

InChI=1/C18H22N2O2/c21-13-14-11-20(17-10-6-5-9-16(14)17)12-18(22)19-15-7-3-1-2-4-8-15/h5-6,9-11,13,15H,1-4,7-8,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2858 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.73383	SlogP: 3.5592	Reactive groups: 1

Topological Properties
Globularity: 0.102692	Sterimol/B1: 2.91886	Sterimol/B2: 3.17834	Sterimol/B3: 5.0718
Sterimol/B4: 7.4977	Sterimol/L: 15.0875

Surface and Volume Properties
Accessible surface: 556.15	Positive charged surface: 365.74	Negative charged surface: 184.567	Volume: 303.375
Hydrophobic surface: 450.16	Hydrophilic surface: 105.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.