MMsINC Database Search


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MMsINC code: MMs01779037

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)C)CCCC)cccc2

InChI:

InChI=1/C18H24N2O2/c1-4-5-10-20(18(22)13(2)3)12-15-11-14-8-6-7-9-16(14)19-17(15)21/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7556 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.74646	SlogP: 3.3068	Reactive groups: 0

Topological Properties
Globularity: 0.071157	Sterimol/B1: 2.1451	Sterimol/B2: 3.22967	Sterimol/B3: 3.68336
Sterimol/B4: 7.92774	Sterimol/L: 15.8333

Surface and Volume Properties
Accessible surface: 561.245	Positive charged surface: 369.557	Negative charged surface: 191.688	Volume: 310.375
Hydrophobic surface: 423.378	Hydrophilic surface: 137.867

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.