MMsINC Database Search


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MMsINC code: MMs01813662

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC(C)C)CCOC)cccc2

InChI:

InChI=1/C18H24N2O3/c1-13(2)10-17(21)20(8-9-23-3)12-15-11-14-6-4-5-7-16(14)19-18(15)22/h4-7,11,13H,8-10,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4271 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.67357	SlogP: 2.5432	Reactive groups: 0

Topological Properties
Globularity: 0.0812026	Sterimol/B1: 2.11614	Sterimol/B2: 2.47089	Sterimol/B3: 4.75595
Sterimol/B4: 10.1559	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 584.942	Positive charged surface: 430.143	Negative charged surface: 154.799	Volume: 321.875
Hydrophobic surface: 475.186	Hydrophilic surface: 109.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.