MMsINC Database Search


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MMsINC code: MMs01178564

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

o1nc(C)c(c1)C(=O)N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-16-20(15-28-24-16)22(27)26(14-21-23-11-12-25(21)2)19-10-6-9-18(13-19)17-7-4-3-5-8-17/h3-13,15H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.043 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.73295	SlogP: 4.85612	Reactive groups: 0

Topological Properties
Globularity: 0.11062	Sterimol/B1: 2.34627	Sterimol/B2: 3.04931	Sterimol/B3: 5.11692
Sterimol/B4: 10.6727	Sterimol/L: 14.6607

Surface and Volume Properties
Accessible surface: 601.498	Positive charged surface: 342.98	Negative charged surface: 247.323	Volume: 356
Hydrophobic surface: 527.797	Hydrophilic surface: 73.701

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.