MMsINC Database Search


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MMsINC code: MMs02477710

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(O)CC(C12N(Cc1ccccc1)C(=O)CC2)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c23-18-11-12-20(21(18)13-15-7-3-1-4-8-15)17(14-22(25)19(20)24)16-9-5-2-6-10-16/h1-10,17,25H,11-14H2/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.352 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.48628	SlogP: 2.8294	Reactive groups: 0

Topological Properties
Globularity: 0.128171	Sterimol/B1: 2.81959	Sterimol/B2: 4.52837	Sterimol/B3: 4.8187
Sterimol/B4: 5.70096	Sterimol/L: 15.2416

Surface and Volume Properties
Accessible surface: 531.984	Positive charged surface: 309.026	Negative charged surface: 222.959	Volume: 320.125
Hydrophobic surface: 433.574	Hydrophilic surface: 98.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.