MMsINC Database Search


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MMsINC code: MMs00608573

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCC1)-c1ccncc1

InChI:

InChI=1/C19H20N4/c1-2-6-15(7-3-1)21-19-16-8-4-5-9-17(16)22-18(23-19)14-10-12-20-13-11-14/h4-5,8-13,15H,1-3,6-7H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5153 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.1408	SlogP: 4.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0602343	Sterimol/B1: 2.54834	Sterimol/B2: 3.43991	Sterimol/B3: 3.49485
Sterimol/B4: 10.8931	Sterimol/L: 13.3249

Surface and Volume Properties
Accessible surface: 555.278	Positive charged surface: 381.769	Negative charged surface: 162.438	Volume: 307.75
Hydrophobic surface: 504.44	Hydrophilic surface: 50.838

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.