MMsINC Database Search


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MMsINC code: MMs01125495

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(N(C(C)C)C(=O)Nc1cc(ccc1)C#N)C

InChI:

InChI=1/C22H23N5O2/c1-14(2)27(22(29)24-17-9-7-8-16(12-17)13-23)15(3)20-25-19-11-6-5-10-18(19)21(28)26(20)4/h5-12,14-15H,1-4H3,(H,24,29)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.932 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.14968	SlogP: 4.00488	Reactive groups: 0

Topological Properties
Globularity: 0.139028	Sterimol/B1: 2.42467	Sterimol/B2: 4.18537	Sterimol/B3: 4.78255
Sterimol/B4: 8.00729	Sterimol/L: 18.44

Surface and Volume Properties
Accessible surface: 645.611	Positive charged surface: 375.616	Negative charged surface: 269.995	Volume: 379.125
Hydrophobic surface: 454.287	Hydrophilic surface: 191.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.