MMsINC Database Search


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MMsINC code: MMs01646620

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(CC(=O)N(CC(=O)NC(C)C)CC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H28N2O3/c1-7-20(10-16(21)19-12(2)3)17(22)11-23-18-14(5)8-13(4)9-15(18)6/h8-9,12H,7,10-11H2,1-6H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9793 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.4509	SlogP: 2.36376	Reactive groups: 0

Topological Properties
Globularity: 0.0591196	Sterimol/B1: 2.06111	Sterimol/B2: 2.44704	Sterimol/B3: 5.51033
Sterimol/B4: 8.34897	Sterimol/L: 18.3661

Surface and Volume Properties
Accessible surface: 633.498	Positive charged surface: 423.281	Negative charged surface: 210.217	Volume: 335.875
Hydrophobic surface: 502.314	Hydrophilic surface: 131.184

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.