MMsINC Database Search


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MMsINC code: MMs01971266

Type: Neutral
Formula: C₂₄H₂₇N₇

SMILES:

n12nc(C)c(c1N=C(C=C2N1CCN(CC1)c1nc(cc(n1)C)C)C)-c1ccccc1

InChI:

InChI=1/C24H27N7/c1-16-14-17(2)27-24(26-16)30-12-10-29(11-13-30)21-15-18(3)25-23-22(19(4)28-31(21)23)20-8-6-5-7-9-20/h5-9,14-15H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.714 kcal/mol

Physical Properties
Molecular Weight: 413.529 g/mol	logS: -5.90499	SlogP: 3.99196	Reactive groups: 0

Topological Properties
Globularity: 0.0561991	Sterimol/B1: 2.18818	Sterimol/B2: 2.7149	Sterimol/B3: 5.4409
Sterimol/B4: 9.32528	Sterimol/L: 20.4643

Surface and Volume Properties
Accessible surface: 734.367	Positive charged surface: 513.289	Negative charged surface: 221.078	Volume: 412.5
Hydrophobic surface: 674.216	Hydrophilic surface: 60.151

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.