MMsINC Database Search


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MMsINC code: MMs01285283

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CCCC)c1ccc(cc1C)-c1nn(cc1C=O)-c1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-3-4-12-25-20-11-10-17(13-16(20)2)21-18(15-24)14-23(22-21)19-8-6-5-7-9-19/h5-11,13-15H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7226 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.19513	SlogP: 4.83912	Reactive groups: 1

Topological Properties
Globularity: 0.0201315	Sterimol/B1: 2.59993	Sterimol/B2: 4.1502	Sterimol/B3: 5.10412
Sterimol/B4: 5.76261	Sterimol/L: 20.8718

Surface and Volume Properties
Accessible surface: 642.654	Positive charged surface: 385.546	Negative charged surface: 257.108	Volume: 342.5
Hydrophobic surface: 526.974	Hydrophilic surface: 115.68

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.