MMsINC Database Search


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MMsINC code: MMs00468350

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O2/c1-22-16-8-4-5-13(9-16)11-20-18(21)17-10-14-6-2-3-7-15(14)12-19-17/h2-9,17,19H,10-12H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7721 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3001	SlogP: 2.55867	Reactive groups: 0

Topological Properties
Globularity: 0.0804106	Sterimol/B1: 2.27256	Sterimol/B2: 4.26607	Sterimol/B3: 4.64382
Sterimol/B4: 5.98197	Sterimol/L: 17.5443

Surface and Volume Properties
Accessible surface: 574.953	Positive charged surface: 389.294	Negative charged surface: 185.659	Volume: 297
Hydrophobic surface: 487.018	Hydrophilic surface: 87.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.