MMsINC Database Search


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MMsINC code: MMs00536260

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CCNC(=O)C(=O)NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-14(15-8-4-2-5-9-15)20-18(22)17(21)19-12-13-23-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8606 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.87551	SlogP: 2.1545	Reactive groups: 0

Topological Properties
Globularity: 0.0520513	Sterimol/B1: 2.06802	Sterimol/B2: 4.20024	Sterimol/B3: 4.82463
Sterimol/B4: 5.76406	Sterimol/L: 19.4481

Surface and Volume Properties
Accessible surface: 609.702	Positive charged surface: 367.578	Negative charged surface: 242.124	Volume: 310.375
Hydrophobic surface: 496.485	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.