MMsINC Database Search


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MMsINC code: MMs02707932

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C20H22N2O2/c1-4-22(5-2)15-11-10-14(19(13-15)24-3)12-17-16-8-6-7-9-18(16)21-20(17)23/h6-13H,4-5H2,1-3H3,(H,21,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.144 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.62489	SlogP: 4.0341	Reactive groups: 0

Topological Properties
Globularity: 0.066256	Sterimol/B1: 2.10157	Sterimol/B2: 2.5246	Sterimol/B3: 5.15997
Sterimol/B4: 8.50177	Sterimol/L: 16.596

Surface and Volume Properties
Accessible surface: 587.296	Positive charged surface: 409.938	Negative charged surface: 177.358	Volume: 329.375
Hydrophobic surface: 464.607	Hydrophilic surface: 122.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.