MMsINC Database Search


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MMsINC code: MMs00909635

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1965 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.87551	SlogP: 3.1505	Reactive groups: 0

Topological Properties
Globularity: 0.035637	Sterimol/B1: 1.97306	Sterimol/B2: 3.18483	Sterimol/B3: 4.01509
Sterimol/B4: 6.08688	Sterimol/L: 20.5656

Surface and Volume Properties
Accessible surface: 619.791	Positive charged surface: 373.119	Negative charged surface: 246.672	Volume: 312.75
Hydrophobic surface: 492.425	Hydrophilic surface: 127.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.