MMsINC Database Search


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MMsINC code: MMs00892503

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C23H22N4O2/c1-3-29-20-9-7-19(8-10-20)27-16(2)26-21-13-18(6-11-22(21)27)23(28)25-15-17-5-4-12-24-14-17/h4-14H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.134 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.54822	SlogP: 4.32402	Reactive groups: 0

Topological Properties
Globularity: 0.036966	Sterimol/B1: 2.21198	Sterimol/B2: 3.60903	Sterimol/B3: 3.91583
Sterimol/B4: 10.1107	Sterimol/L: 19.2082

Surface and Volume Properties
Accessible surface: 701.615	Positive charged surface: 456.403	Negative charged surface: 245.213	Volume: 380.125
Hydrophobic surface: 582.083	Hydrophilic surface: 119.532

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.