MMsINC Database Search


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MMsINC code: MMs00239933

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

n12nc(cc1N=C(C=C2N1CCCCC1)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4/c1-18-10-12-20(13-11-18)22-16-23-25-21(19-8-4-2-5-9-19)17-24(28(23)26-22)27-14-6-3-7-15-27/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.654 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -6.54704	SlogP: 5.27722	Reactive groups: 0

Topological Properties
Globularity: 0.0312271	Sterimol/B1: 3.42066	Sterimol/B2: 3.61543	Sterimol/B3: 6.1959
Sterimol/B4: 7.56784	Sterimol/L: 18.2778

Surface and Volume Properties
Accessible surface: 668.17	Positive charged surface: 419.052	Negative charged surface: 249.118	Volume: 379
Hydrophobic surface: 627.258	Hydrophilic surface: 40.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.