MMsINC Database Search


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MMsINC code: MMs01180183

Type: Neutral
Formula: C₂₄H₂₆N₆O

SMILES:

O=C(N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1)c1nc(ccc1)C

InChI:

InChI=1/C24H26N6O/c1-16-9-8-12-22(26-16)24(31)30(15-21-17(2)28-29(4)18(21)3)14-20-13-25-23(27-20)19-10-6-5-7-11-19/h5-13H,14-15H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.902 kcal/mol

Physical Properties
Molecular Weight: 414.513 g/mol	logS: -4.56862	SlogP: 4.86506	Reactive groups: 0

Topological Properties
Globularity: 0.101804	Sterimol/B1: 2.15227	Sterimol/B2: 4.40335	Sterimol/B3: 6.36557
Sterimol/B4: 8.61707	Sterimol/L: 18.0984

Surface and Volume Properties
Accessible surface: 690.822	Positive charged surface: 446.124	Negative charged surface: 244.698	Volume: 411
Hydrophobic surface: 586.192	Hydrophilic surface: 104.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.