MMsINC Database Search


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MMsINC code: MMs00851561

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(C)c(cc1)C)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.091 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.56664	SlogP: 4.79278	Reactive groups: 0

Topological Properties
Globularity: 0.0330835	Sterimol/B1: 3.26535	Sterimol/B2: 3.28563	Sterimol/B3: 3.89691
Sterimol/B4: 5.66635	Sterimol/L: 19.544

Surface and Volume Properties
Accessible surface: 624.539	Positive charged surface: 403.331	Negative charged surface: 216.408	Volume: 346.25
Hydrophobic surface: 557.457	Hydrophilic surface: 67.082

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.