MMsINC Database Search


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MMsINC code: MMs00123651

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)NC1CCCCC1)cccc2)C

InChI:

InChI=1/C18H22N2O3/c1-23-18(22)15-11-20(16-10-6-5-9-14(15)16)12-17(21)19-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1371 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.59423	SlogP: 3.1432	Reactive groups: 0

Topological Properties
Globularity: 0.0648059	Sterimol/B1: 2.49477	Sterimol/B2: 3.45895	Sterimol/B3: 4.03504
Sterimol/B4: 9.67499	Sterimol/L: 16.1308

Surface and Volume Properties
Accessible surface: 591.182	Positive charged surface: 416.439	Negative charged surface: 168.853	Volume: 311.375
Hydrophobic surface: 508.354	Hydrophilic surface: 82.828

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.