MMsINC Database Search


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MMsINC code: MMs02648463

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1C(C)(C)C(O)(N(CCc2c3c(n(C)c2C)cccc3)C1=O)C

InChI:

InChI=1/C18H24N2O3/c1-12-13(14-8-6-7-9-15(14)19(12)5)10-11-20-16(21)23-17(2,3)18(20,4)22/h6-9,22H,10-11H2,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7853 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.0445	SlogP: 3.32769	Reactive groups: 0

Topological Properties
Globularity: 0.067075	Sterimol/B1: 2.05493	Sterimol/B2: 3.19452	Sterimol/B3: 3.9966
Sterimol/B4: 8.55636	Sterimol/L: 14.9164

Surface and Volume Properties
Accessible surface: 547.465	Positive charged surface: 345.083	Negative charged surface: 197.387	Volume: 317.75
Hydrophobic surface: 415.282	Hydrophilic surface: 132.183

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.