MMsINC Database Search


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MMsINC code: MMs01154993

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NCCC(C)C

InChI:

InChI=1/C18H28N2O3/c1-12(2)8-9-19-17(21)16-7-5-6-10-20(16)18(22)15-11-13(3)23-14(15)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.829 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.13659	SlogP: 3.05344	Reactive groups: 0

Topological Properties
Globularity: 0.0755159	Sterimol/B1: 2.49682	Sterimol/B2: 2.7836	Sterimol/B3: 5.08613
Sterimol/B4: 8.36247	Sterimol/L: 17.1156

Surface and Volume Properties
Accessible surface: 614.1	Positive charged surface: 436.639	Negative charged surface: 177.462	Volume: 328.75
Hydrophobic surface: 521.135	Hydrophilic surface: 92.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.