MMsINC Database Search


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MMsINC code: MMs01172499

Type: Neutral
Formula: C₁₈H₃₀N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(C)C)CCC(=O)NC(C)C

InChI:

InChI=1/C18H30N2O3/c1-12(2)7-9-20(10-8-17(21)19-13(3)4)18(22)16-11-14(5)23-15(16)6/h11-13H,7-10H2,1-6H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6455 kcal/mol

Physical Properties
Molecular Weight: 322.449 g/mol	logS: -3.91878	SlogP: 3.29944	Reactive groups: 0

Topological Properties
Globularity: 0.163269	Sterimol/B1: 2.2952	Sterimol/B2: 2.42086	Sterimol/B3: 6.73331
Sterimol/B4: 10.1319	Sterimol/L: 15.4997

Surface and Volume Properties
Accessible surface: 637.574	Positive charged surface: 432.076	Negative charged surface: 205.498	Volume: 343.125
Hydrophobic surface: 488.088	Hydrophilic surface: 149.486

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.