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MMsINC code: MMs01845466

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CN(Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.823 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.03339	SlogP: 4.0531	Reactive groups: 0

Topological Properties
Globularity: 0.17285	Sterimol/B1: 2.37178	Sterimol/B2: 4.55469	Sterimol/B3: 6.18856
Sterimol/B4: 7.8796	Sterimol/L: 14.4181

Surface and Volume Properties
Accessible surface: 656.944	Positive charged surface: 444.192	Negative charged surface: 212.752	Volume: 378.375
Hydrophobic surface: 534.572	Hydrophilic surface: 122.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01845467
IBS-ZINC02369053