MMsINC Database Search


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MMsINC code: MMs00881022

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n12ncnc1NC(CC2c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C19H20N4/c1-2-14-8-10-16(11-9-14)18-12-17(15-6-4-3-5-7-15)22-19-20-13-21-23(18)19/h3-11,13,17-18H,2,12H2,1H3,(H,20,21,22)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4142 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.15114	SlogP: 4.17777	Reactive groups: 0

Topological Properties
Globularity: 0.114239	Sterimol/B1: 2.22096	Sterimol/B2: 3.60496	Sterimol/B3: 4.47167
Sterimol/B4: 9.09013	Sterimol/L: 15.3714

Surface and Volume Properties
Accessible surface: 565.197	Positive charged surface: 367.391	Negative charged surface: 197.807	Volume: 309.75
Hydrophobic surface: 442.801	Hydrophilic surface: 122.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.