MMsINC Database Search


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MMsINC code: MMs02082543

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1NC(=O)C(=O)NCc1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2666 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.52566	SlogP: 2.83334	Reactive groups: 0

Topological Properties
Globularity: 0.0590914	Sterimol/B1: 1.969	Sterimol/B2: 3.98936	Sterimol/B3: 4.19067
Sterimol/B4: 8.8184	Sterimol/L: 16.5589

Surface and Volume Properties
Accessible surface: 595.29	Positive charged surface: 386.054	Negative charged surface: 209.236	Volume: 309.125
Hydrophobic surface: 498.377	Hydrophilic surface: 96.913

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.