MMsINC Database Search


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MMsINC code: MMs03109322

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2NCc2ncc(nc2)C)cc1

InChI:

InChI=1/C21H19N5O/c1-14-10-23-17(11-22-14)12-24-21-19-9-16(6-7-20(19)25-13-26-21)15-4-3-5-18(8-15)27-2/h3-11,13H,12H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.267 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.43683	SlogP: 4.28232	Reactive groups: 0

Topological Properties
Globularity: 0.0238625	Sterimol/B1: 2.21714	Sterimol/B2: 3.51428	Sterimol/B3: 3.62651
Sterimol/B4: 11.0373	Sterimol/L: 17.4835

Surface and Volume Properties
Accessible surface: 638.354	Positive charged surface: 441.296	Negative charged surface: 181.818	Volume: 348.125
Hydrophobic surface: 520.76	Hydrophilic surface: 117.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.