MMsINC Database Search


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MMsINC code: MMs01580270

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-14(10-11-15-7-3-2-4-8-15)20-17(21)13-23-18(22)16-9-5-6-12-19-16/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5818 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.19231	SlogP: 2.37587	Reactive groups: 0

Topological Properties
Globularity: 0.047951	Sterimol/B1: 2.21782	Sterimol/B2: 2.52168	Sterimol/B3: 4.67333
Sterimol/B4: 7.40672	Sterimol/L: 19.7859

Surface and Volume Properties
Accessible surface: 614.829	Positive charged surface: 385.701	Negative charged surface: 229.128	Volume: 314.125
Hydrophobic surface: 493.092	Hydrophilic surface: 121.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.