MMsINC Database Search


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MMsINC code: MMs00841976

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1c2c(N(Cc3ccccc3C)C(=O)C1CC)cccc2

InChI:

InChI=1/C18H19NO2/c1-3-16-18(20)19(12-14-9-5-4-8-13(14)2)15-10-6-7-11-17(15)21-16/h4-11,16H,3,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5318 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.451	SlogP: 3.96562	Reactive groups: 0

Topological Properties
Globularity: 0.18149	Sterimol/B1: 2.80743	Sterimol/B2: 4.01326	Sterimol/B3: 4.42674
Sterimol/B4: 7.2351	Sterimol/L: 13.8959

Surface and Volume Properties
Accessible surface: 512.717	Positive charged surface: 303.739	Negative charged surface: 208.978	Volume: 283.75
Hydrophobic surface: 447.947	Hydrophilic surface: 64.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.