MMsINC Database Search


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MMsINC code: MMs00269240

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)C)CCOC)cc(cc2)C

InChI:

InChI=1/C18H24N2O3/c1-12(2)18(22)20(7-8-23-4)11-15-10-14-9-13(3)5-6-16(14)19-17(15)21/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2264 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.31882	SlogP: 2.46152	Reactive groups: 0

Topological Properties
Globularity: 0.0767949	Sterimol/B1: 2.84785	Sterimol/B2: 3.96293	Sterimol/B3: 4.03988
Sterimol/B4: 6.05468	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 576.913	Positive charged surface: 417.69	Negative charged surface: 159.223	Volume: 320.25
Hydrophobic surface: 461.928	Hydrophilic surface: 114.985

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.