MMsINC Database Search


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MMsINC code: MMs00958525

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C21H21N5/c1-13-9-14(2)11-17(10-13)22-20-21(26-16(4)12-15(3)25-26)24-19-8-6-5-7-18(19)23-20/h5-12H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.181 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.65545	SlogP: 4.79278	Reactive groups: 0

Topological Properties
Globularity: 0.0640382	Sterimol/B1: 2.50481	Sterimol/B2: 5.35708	Sterimol/B3: 5.66482
Sterimol/B4: 8.61565	Sterimol/L: 14.4753

Surface and Volume Properties
Accessible surface: 617.125	Positive charged surface: 379.675	Negative charged surface: 237.449	Volume: 345.25
Hydrophobic surface: 564.848	Hydrophilic surface: 52.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.