MMsINC Database Search


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MMsINC code: MMs00647056

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1cccnc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H24N4/c1-24(2,3)19-12-10-18(11-13-19)22-27-21-9-5-4-8-20(21)23(28-22)26-16-17-7-6-14-25-15-17/h4-15H,16H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9993 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -7.45714	SlogP: 5.8678	Reactive groups: 0

Topological Properties
Globularity: 0.038916	Sterimol/B1: 2.52924	Sterimol/B2: 4.85977	Sterimol/B3: 5.20341
Sterimol/B4: 7.97977	Sterimol/L: 17.7928

Surface and Volume Properties
Accessible surface: 676.105	Positive charged surface: 426.107	Negative charged surface: 238.927	Volume: 378.875
Hydrophobic surface: 563.837	Hydrophilic surface: 112.268

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.