MMsINC Database Search


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MMsINC code: MMs01266938

Type: Neutral
Formula: C₂₀H₂₁N₇

SMILES:

n12CCCCCc1nnc2-c1c2c(nc(c1)-c1ccncc1)n(nc2C)C

InChI:

InChI=1/C20H21N7/c1-13-18-15(19-24-23-17-6-4-3-5-11-27(17)19)12-16(14-7-9-21-10-8-14)22-20(18)26(2)25-13/h7-10,12H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5896 kcal/mol

Physical Properties
Molecular Weight: 359.437 g/mol	logS: -4.79013	SlogP: 3.94919	Reactive groups: 0

Topological Properties
Globularity: 0.0685268	Sterimol/B1: 2.43134	Sterimol/B2: 3.13566	Sterimol/B3: 4.35818
Sterimol/B4: 10.743	Sterimol/L: 14.488

Surface and Volume Properties
Accessible surface: 600.189	Positive charged surface: 436.617	Negative charged surface: 152.587	Volume: 345.5
Hydrophobic surface: 523.288	Hydrophilic surface: 76.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.