MMsINC Database Search


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MMsINC code: MMs00797467

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CCNC(=O)c1ccccc1NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C18H20N2O3/c1-13-6-5-7-14(12-13)17(21)20-16-9-4-3-8-15(16)18(22)19-10-11-23-2/h3-9,12H,10-11H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.225 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.11756	SlogP: 2.62352	Reactive groups: 0

Topological Properties
Globularity: 0.0224815	Sterimol/B1: 2.36961	Sterimol/B2: 3.48232	Sterimol/B3: 4.12342
Sterimol/B4: 7.31381	Sterimol/L: 17.9235

Surface and Volume Properties
Accessible surface: 590.318	Positive charged surface: 400.02	Negative charged surface: 190.298	Volume: 307.125
Hydrophobic surface: 524.996	Hydrophilic surface: 65.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.