MMsINC Database Search


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MMsINC code: MMs01858418

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O=C1N(NC(=CC1)C(=O)N1CCN(CC1)c1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C20H22N6O2/c1-15-3-5-16(6-4-15)26-18(27)8-7-17(23-26)19(28)24-11-13-25(14-12-24)20-21-9-2-10-22-20/h2-7,9-10,23H,8,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.218 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -3.69609	SlogP: 1.25902	Reactive groups: 0

Topological Properties
Globularity: 0.107384	Sterimol/B1: 2.19761	Sterimol/B2: 3.89699	Sterimol/B3: 4.71431
Sterimol/B4: 8.88122	Sterimol/L: 17.2162

Surface and Volume Properties
Accessible surface: 647.373	Positive charged surface: 468.37	Negative charged surface: 179.003	Volume: 359.375
Hydrophobic surface: 531.113	Hydrophilic surface: 116.26

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.