MMsINC Database Search


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MMsINC code: MMs02797613

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O=C1N(N=C2N(c3c(N2C)cccc3)C1=O)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C21H19N5O3/c1-23-16-10-4-5-11-17(16)26-20(29)19(28)25(22-21(23)26)13-18(27)24-12-6-8-14-7-2-3-9-15(14)24/h2-5,7,9-11H,6,8,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.272 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -4.48007	SlogP: 1.56197	Reactive groups: 0

Topological Properties
Globularity: 0.101816	Sterimol/B1: 1.99574	Sterimol/B2: 4.02539	Sterimol/B3: 5.86989
Sterimol/B4: 7.61635	Sterimol/L: 18.009

Surface and Volume Properties
Accessible surface: 628.285	Positive charged surface: 403.016	Negative charged surface: 225.269	Volume: 355.875
Hydrophobic surface: 513.161	Hydrophilic surface: 115.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.