MMsINC Database Search


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MMsINC code: MMs01979492

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C22H23N5O2/c1-4-15-10-12-17(13-11-15)23-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)14-16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1852 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.66743	SlogP: 4.14557	Reactive groups: 0

Topological Properties
Globularity: 0.0602758	Sterimol/B1: 3.13102	Sterimol/B2: 4.13151	Sterimol/B3: 5.79129
Sterimol/B4: 6.90174	Sterimol/L: 16.8518

Surface and Volume Properties
Accessible surface: 652.895	Positive charged surface: 446.748	Negative charged surface: 206.147	Volume: 377.125
Hydrophobic surface: 537.485	Hydrophilic surface: 115.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.