MMsINC Database Search


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MMsINC code: MMs01225355

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)NC2CCCCC2C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H22N2O3/c1-12-6-2-5-9-15(12)19-16(21)10-11-20-17(22)13-7-3-4-8-14(13)18(20)23/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,19,21)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4389 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.66213	SlogP: 2.3676	Reactive groups: 0

Topological Properties
Globularity: 0.0378197	Sterimol/B1: 2.17064	Sterimol/B2: 2.80236	Sterimol/B3: 3.92933
Sterimol/B4: 6.51775	Sterimol/L: 18.1982

Surface and Volume Properties
Accessible surface: 584.54	Positive charged surface: 381.947	Negative charged surface: 202.593	Volume: 307.25
Hydrophobic surface: 450.653	Hydrophilic surface: 133.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.