MMsINC Database Search


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MMsINC code: MMs00854485

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n12nc(nc1NC(CC2c1ccc(cc1)C)c1ccc(cc1)C)N

InChI:

InChI=1/C19H21N5/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)24-19(21-16)22-18(20)23-24/h3-10,16-17H,11H2,1-2H3,(H3,20,21,22,23)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9266 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -5.43246	SlogP: 3.81444	Reactive groups: 0

Topological Properties
Globularity: 0.183539	Sterimol/B1: 2.17656	Sterimol/B2: 2.57764	Sterimol/B3: 6.22033
Sterimol/B4: 8.18748	Sterimol/L: 15.7543

Surface and Volume Properties
Accessible surface: 582.833	Positive charged surface: 371.424	Negative charged surface: 211.409	Volume: 318.375
Hydrophobic surface: 435.85	Hydrophilic surface: 146.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.