MMsINC Database Search


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MMsINC code: MMs03628938

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n12nc(C)c(c1N=C(C=C2Nc1ccncc1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C22H23N5/c1-15-20(16-8-6-5-7-9-16)21-25-18(22(2,3)4)14-19(27(21)26-15)24-17-10-12-23-13-11-17/h5-14H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.77 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.9431	SlogP: 5.29622	Reactive groups: 0

Topological Properties
Globularity: 0.132274	Sterimol/B1: 2.09644	Sterimol/B2: 2.52012	Sterimol/B3: 4.95766
Sterimol/B4: 10.7194	Sterimol/L: 16.095

Surface and Volume Properties
Accessible surface: 636.015	Positive charged surface: 429.557	Negative charged surface: 206.459	Volume: 363.5
Hydrophobic surface: 539.821	Hydrophilic surface: 96.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.