MMsINC Database Search


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MMsINC code: MMs01013646

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

OC(=O)c1cnn(c1-n1cccc1CNCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c27-22(28)20-16-24-26(18-10-5-2-6-11-18)21(20)25-13-7-12-19(25)15-23-14-17-8-3-1-4-9-17/h1-13,16,23H,14-15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4718 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -3.64186	SlogP: 4.1838	Reactive groups: 0

Topological Properties
Globularity: 0.197747	Sterimol/B1: 4.40365	Sterimol/B2: 5.0963	Sterimol/B3: 5.25976
Sterimol/B4: 5.31513	Sterimol/L: 16.6483

Surface and Volume Properties
Accessible surface: 620.645	Positive charged surface: 371.276	Negative charged surface: 249.369	Volume: 361.875
Hydrophobic surface: 519.802	Hydrophilic surface: 100.843

Pharmacophoric Properties
Hydrogen bond donors: 3	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.