MMsINC Database Search


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MMsINC code: MMs01798916

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O1Cc2c(nc3oc4c(ncnc4NCc4cccnc4)c3c2)CC1(C)C

InChI:

InChI=1/C20H19N5O2/c1-20(2)7-15-13(10-26-20)6-14-16-17(27-19(14)25-15)18(24-11-23-16)22-9-12-4-3-5-21-8-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6298 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.7798	SlogP: 4.16217	Reactive groups: 0

Topological Properties
Globularity: 0.0356053	Sterimol/B1: 2.38424	Sterimol/B2: 4.2716	Sterimol/B3: 4.84681
Sterimol/B4: 6.82988	Sterimol/L: 18.512

Surface and Volume Properties
Accessible surface: 620.115	Positive charged surface: 452.149	Negative charged surface: 162.598	Volume: 335.75
Hydrophobic surface: 417.15	Hydrophilic surface: 202.965

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.