MMsINC Database Search


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MMsINC code: MMs01749372

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c2nc3c(nc2n(C(CC)C)c1-c1ccccc1)cccc3

InChI:

InChI=1/C19H18N4/c1-3-13(2)23-18(14-9-5-4-6-10-14)22-17-19(23)21-16-12-8-7-11-15(16)20-17/h4-13H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1717 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -7.01376	SlogP: 4.713	Reactive groups: 0

Topological Properties
Globularity: 0.0641551	Sterimol/B1: 2.09291	Sterimol/B2: 2.38831	Sterimol/B3: 4.82173
Sterimol/B4: 8.39077	Sterimol/L: 16.0377

Surface and Volume Properties
Accessible surface: 545.045	Positive charged surface: 325.971	Negative charged surface: 219.074	Volume: 303.875
Hydrophobic surface: 447.304	Hydrophilic surface: 97.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.