MMsINC Database Search


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MMsINC code: MMs02109388

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C(=O)C(Cc1ccccc1)C=1n2nc(nc2N=CC=1)-n1c(ccc1C)C)CC

InChI:

InChI=1/C22H23N5O2/c1-4-29-20(28)18(14-17-8-6-5-7-9-17)19-12-13-23-21-24-22(25-27(19)21)26-15(2)10-11-16(26)3/h5-13,18H,4,14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.064 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.06702	SlogP: 3.66441	Reactive groups: 0

Topological Properties
Globularity: 0.269443	Sterimol/B1: 2.44921	Sterimol/B2: 4.92812	Sterimol/B3: 5.59542
Sterimol/B4: 11.8839	Sterimol/L: 15.1501

Surface and Volume Properties
Accessible surface: 660.082	Positive charged surface: 428.963	Negative charged surface: 231.119	Volume: 381.625
Hydrophobic surface: 544.581	Hydrophilic surface: 115.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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.