MMsINC Database Search


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MMsINC code: MMs02085044

Type: Neutral
Formula: C₂₂H₂₅N₅O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(=O)C)C(n2nc(cc2C)C)=NC(=C1)CCC

InChI:

InChI=1/C22H25N5O3/c1-5-6-19-12-21(30)26(22(24-19)27-15(3)11-14(2)25-27)13-20(29)23-18-9-7-17(8-10-18)16(4)28/h7-12H,5-6,13H2,1-4H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.852 kcal/mol

Physical Properties
Molecular Weight: 407.474 g/mol	logS: -4.69959	SlogP: 3.07154	Reactive groups: 0

Topological Properties
Globularity: 0.102752	Sterimol/B1: 3.14064	Sterimol/B2: 3.56858	Sterimol/B3: 5.48894
Sterimol/B4: 7.77933	Sterimol/L: 19.195

Surface and Volume Properties
Accessible surface: 686.783	Positive charged surface: 425	Negative charged surface: 261.784	Volume: 392.125
Hydrophobic surface: 530.584	Hydrophilic surface: 156.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.