MMsINC Database Search


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MMsINC code: MMs01058980

Type: Neutral
Formula: C₂₄H₂₄N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C24H24N6O/c1-18-27-21-5-4-12-26-24(21)30(18)20-9-7-19(8-10-20)17-23(31)29-15-13-28(14-16-29)22-6-2-3-11-25-22/h2-12H,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.208 kcal/mol

Physical Properties
Molecular Weight: 412.497 g/mol	logS: -4.51898	SlogP: 3.01519	Reactive groups: 0

Topological Properties
Globularity: 0.0463695	Sterimol/B1: 2.13729	Sterimol/B2: 3.3632	Sterimol/B3: 4.9671
Sterimol/B4: 8.29388	Sterimol/L: 21.7665

Surface and Volume Properties
Accessible surface: 708.887	Positive charged surface: 501.494	Negative charged surface: 207.393	Volume: 401.5
Hydrophobic surface: 628.189	Hydrophilic surface: 80.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.