MMsINC Database Search


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MMsINC code: MMs01826581

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

o1cccc1Cn1c2nc3c(nc2c(C(=O)Nc2ccc(cc2)C)c1N)cccc3

InChI:

InChI=1/C23H19N5O2/c1-14-8-10-15(11-9-14)25-23(29)19-20-22(27-18-7-3-2-6-17(18)26-20)28(21(19)24)13-16-5-4-12-30-16/h2-12H,13,24H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.145 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -6.54193	SlogP: 4.63512	Reactive groups: 0

Topological Properties
Globularity: 0.0853541	Sterimol/B1: 3.9084	Sterimol/B2: 3.98165	Sterimol/B3: 6.90119
Sterimol/B4: 6.99898	Sterimol/L: 16.7893

Surface and Volume Properties
Accessible surface: 682.56	Positive charged surface: 381.32	Negative charged surface: 301.24	Volume: 374.25
Hydrophobic surface: 551.61	Hydrophilic surface: 130.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.