MMsINC Database Search


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MMsINC code: MMs00127839

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1cc2n(ccc2cc1)CC(=O)NC1CCCCC1)C

InChI:

InChI=1/C18H22N2O3/c1-23-18(22)14-8-7-13-9-10-20(16(13)11-14)12-17(21)19-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9353 kcal/mol

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

Topological Properties
Globularity: 0.0644798	Sterimol/B1: 2.13273	Sterimol/B2: 3.50465	Sterimol/B3: 3.86676
Sterimol/B4: 9.50244	Sterimol/L: 16.2767

Surface and Volume Properties
Accessible surface: 594.971	Positive charged surface: 421.866	Negative charged surface: 166.872	Volume: 310.875
Hydrophobic surface: 504.734	Hydrophilic surface: 90.237

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.