MMsINC Database Search


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MMsINC code: MMs01125244

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)Nc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C22H22N4O2/c1-17-7-9-19(10-8-17)25-21(27)11-14-26(16-18-5-3-2-4-6-18)22(28)20-15-23-12-13-24-20/h2-10,12-13,15H,11,14,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.162 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.18183	SlogP: 3.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0636616	Sterimol/B1: 2.76492	Sterimol/B2: 4.20702	Sterimol/B3: 4.43428
Sterimol/B4: 8.27962	Sterimol/L: 18.1555

Surface and Volume Properties
Accessible surface: 664.339	Positive charged surface: 434.864	Negative charged surface: 229.475	Volume: 370.125
Hydrophobic surface: 576.263	Hydrophilic surface: 88.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.