MMsINC Database Search


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MMsINC code: MMs01005920

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C23H22N4O2/c1-2-29-20-13-7-6-11-18(20)26-22(28)15-14-21-25-19-12-8-16-24-23(19)27(21)17-9-4-3-5-10-17/h3-13,16H,2,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.884 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.62416	SlogP: 4.39047	Reactive groups: 0

Topological Properties
Globularity: 0.145601	Sterimol/B1: 2.3737	Sterimol/B2: 3.38906	Sterimol/B3: 7.12813
Sterimol/B4: 7.99539	Sterimol/L: 17.4748

Surface and Volume Properties
Accessible surface: 706.499	Positive charged surface: 463.368	Negative charged surface: 243.131	Volume: 381.75
Hydrophobic surface: 607.83	Hydrophilic surface: 98.669

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.