MMsINC Database Search


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MMsINC code: MMs01815368

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N(CCCC)CC)-c1ccncc1

InChI:

InChI=1/C19H22N4/c1-3-5-14-23(4-2)19-16-8-6-7-9-17(16)21-18(22-19)15-10-12-20-13-11-15/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7523 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -5.17202	SlogP: 4.3182	Reactive groups: 0

Topological Properties
Globularity: 0.157875	Sterimol/B1: 2.74488	Sterimol/B2: 4.6938	Sterimol/B3: 6.38416
Sterimol/B4: 8.33739	Sterimol/L: 15.4252

Surface and Volume Properties
Accessible surface: 585.925	Positive charged surface: 407.649	Negative charged surface: 169.871	Volume: 320.5
Hydrophobic surface: 498.365	Hydrophilic surface: 87.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.