MMsINC Database Search


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MMsINC code: MMs00748886

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cccc2)c1ccc(cc1)CCC

InChI:

InChI=1/C21H22N2O2/c1-2-5-16-8-11-18(12-9-16)25-15-14-22-21(24)20-13-10-17-6-3-4-7-19(17)23-20/h3-4,6-13H,2,5,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8196 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.62155	SlogP: 3.99607	Reactive groups: 0

Topological Properties
Globularity: 0.0259523	Sterimol/B1: 3.45653	Sterimol/B2: 3.51957	Sterimol/B3: 4.58084
Sterimol/B4: 6.44136	Sterimol/L: 20.1465

Surface and Volume Properties
Accessible surface: 650.571	Positive charged surface: 410.139	Negative charged surface: 235.611	Volume: 341.375
Hydrophobic surface: 558.236	Hydrophilic surface: 92.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.