MMsINC Database Search


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MMsINC code: MMs03264566

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=C1c2c(c3ncccc3c(N3CCCCC3)c2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O2/c25-21-14-7-2-3-8-15(14)22(26)19-17(21)13-18(24-11-4-1-5-12-24)16-9-6-10-23-20(16)19/h2-3,6-10,13H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.652 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.1551	SlogP: 4.0005	Reactive groups: 0

Topological Properties
Globularity: 0.0495322	Sterimol/B1: 2.81652	Sterimol/B2: 3.61835	Sterimol/B3: 3.62747
Sterimol/B4: 8.66417	Sterimol/L: 16.2422

Surface and Volume Properties
Accessible surface: 564.634	Positive charged surface: 374.851	Negative charged surface: 186.163	Volume: 326.5
Hydrophobic surface: 480.859	Hydrophilic surface: 83.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.