MMsINC Database Search


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MMsINC code: MMs00516445

Type: Neutral
Formula: C₂₃H₁₉N₅O

SMILES:

O(C)c1ccc(cc1)-c1nnc(Nc2cc3ncn(c3cc2)C)c2c1cccc2

InChI:

InChI=1/C23H19N5O/c1-28-14-24-20-13-16(9-12-21(20)28)25-23-19-6-4-3-5-18(19)22(26-27-23)15-7-10-17(29-2)11-8-15/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.256 kcal/mol

Physical Properties
Molecular Weight: 381.439 g/mol	logS: -6.68829	SlogP: 5.2949	Reactive groups: 0

Topological Properties
Globularity: 0.0264124	Sterimol/B1: 3.25284	Sterimol/B2: 3.33773	Sterimol/B3: 3.36279
Sterimol/B4: 8.60583	Sterimol/L: 19.7936

Surface and Volume Properties
Accessible surface: 647.807	Positive charged surface: 419.307	Negative charged surface: 216.172	Volume: 367.375
Hydrophobic surface: 565.71	Hydrophilic surface: 82.097

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.