MMsINC Database Search


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MMsINC code: MMs01370760

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CNc1ccccc1CC)C

InChI:

InChI=1/C18H20N2O3/c1-3-13-8-4-6-10-15(13)19-12-17(21)20-16-11-7-5-9-14(16)18(22)23-2/h4-11,19H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.466 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.23519	SlogP: 3.08617	Reactive groups: 0

Topological Properties
Globularity: 0.0217871	Sterimol/B1: 2.58112	Sterimol/B2: 3.28643	Sterimol/B3: 3.29643
Sterimol/B4: 7.48705	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 589.755	Positive charged surface: 390.381	Negative charged surface: 199.373	Volume: 310.375
Hydrophobic surface: 498.997	Hydrophilic surface: 90.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.