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MMsINC code: MMs01849458

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3)Cc1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-2-3-13-26-20(23)18(22(27)28-14-15-9-5-4-6-10-15)19-21(26)25-17-12-8-7-11-16(17)24-19/h4-12H,2-3,13-14,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3085 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.77238	SlogP: 4.8566	Reactive groups: 0

Topological Properties
Globularity: 0.129203	Sterimol/B1: 2.20764	Sterimol/B2: 2.36588	Sterimol/B3: 6.52905
Sterimol/B4: 11.9349	Sterimol/L: 15.2073

Surface and Volume Properties
Accessible surface: 683.24	Positive charged surface: 421.493	Negative charged surface: 261.747	Volume: 366
Hydrophobic surface: 540.881	Hydrophilic surface: 142.359

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.