MMsINC Database Search


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MMsINC code: MMs01071483

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)CN1N(C(=O)c2cccnc12)c1ccccc1

InChI:

InChI=1/C22H20N4O3/c1-2-29-19-13-7-6-12-18(19)24-20(27)15-25-21-17(11-8-14-23-21)22(28)26(25)16-9-4-3-5-10-16/h3-14H,2,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.867 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -4.62725	SlogP: 3.5008	Reactive groups: 0

Topological Properties
Globularity: 0.139882	Sterimol/B1: 2.46531	Sterimol/B2: 5.7224	Sterimol/B3: 6.07168
Sterimol/B4: 7.17718	Sterimol/L: 16.079

Surface and Volume Properties
Accessible surface: 673.702	Positive charged surface: 427.286	Negative charged surface: 246.416	Volume: 369.625
Hydrophobic surface: 561.048	Hydrophilic surface: 112.654

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.