MMsINC Database Search


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MMsINC code: MMs02764434

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(Nc1c(n(nc1C)CC)C)c1cc(nc2c1cc(cc2C)C)-c1ccncc1

InChI:

InChI=1/C24H25N5O/c1-6-29-17(5)23(16(4)28-29)27-24(30)20-13-21(18-7-9-25-10-8-18)26-22-15(3)11-14(2)12-19(20)22/h7-13H,6H2,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.968 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.99888	SlogP: 5.26558	Reactive groups: 0

Topological Properties
Globularity: 0.052304	Sterimol/B1: 3.94653	Sterimol/B2: 4.36367	Sterimol/B3: 6.63617
Sterimol/B4: 7.69369	Sterimol/L: 17.4943

Surface and Volume Properties
Accessible surface: 695.847	Positive charged surface: 459.6	Negative charged surface: 224.874	Volume: 400.5
Hydrophobic surface: 604.268	Hydrophilic surface: 91.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.