MMsINC Database Search


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MMsINC code: MMs02682551

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H22N2O2/c1-3-24-17-10-8-15(9-11-17)13-21-20(23)12-16-14-22(2)19-7-5-4-6-18(16)19/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0948 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.92188	SlogP: 4.06147	Reactive groups: 0

Topological Properties
Globularity: 0.0241485	Sterimol/B1: 2.56163	Sterimol/B2: 4.07714	Sterimol/B3: 4.66717
Sterimol/B4: 5.42774	Sterimol/L: 19.8404

Surface and Volume Properties
Accessible surface: 638.847	Positive charged surface: 429.225	Negative charged surface: 206.076	Volume: 331.5
Hydrophobic surface: 550.04	Hydrophilic surface: 88.807

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.