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MMsINC code: MMs01964187

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C

InChI:

InChI=1/C22H23N5O2/c1-15-23-11-13-27(15)12-10-21-25-19-14-17(6-9-20(19)26(21)2)24-22(28)16-4-7-18(29-3)8-5-16/h4-9,11,13-14H,10,12H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2467 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -3.87067	SlogP: 4.20739	Reactive groups: 0

Topological Properties
Globularity: 0.0109615	Sterimol/B1: 2.37508	Sterimol/B2: 2.56271	Sterimol/B3: 3.14442
Sterimol/B4: 8.30871	Sterimol/L: 23.0646

Surface and Volume Properties
Accessible surface: 686.984	Positive charged surface: 476.755	Negative charged surface: 210.229	Volume: 378.125
Hydrophobic surface: 582.519	Hydrophilic surface: 104.465

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.