MMsINC Database Search


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MMsINC code: MMs00841975

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2472 kcal/mol

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

Topological Properties
Globularity: 0.211922	Sterimol/B1: 2.13238	Sterimol/B2: 3.97416	Sterimol/B3: 4.27713
Sterimol/B4: 7.77157	Sterimol/L: 12.5258

Surface and Volume Properties
Accessible surface: 504.684	Positive charged surface: 302.262	Negative charged surface: 202.422	Volume: 284.875
Hydrophobic surface: 435.175	Hydrophilic surface: 69.509

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.