MMsINC Database Search


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MMsINC code: MMs02012397

Type: Tautomer
Formula: C₁₉H₂₀N₄

SMILES:

n1c(c2c(nc1N1CCN(CC1)C)cccc2)-c1ccccc1

InChI:

InChI=1/C19H20N4/c1-22-11-13-23(14-12-22)19-20-17-10-6-5-9-16(17)18(21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.98 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.10548	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0374307	Sterimol/B1: 2.91143	Sterimol/B2: 3.28425	Sterimol/B3: 4.84474
Sterimol/B4: 7.33624	Sterimol/L: 15.4615

Surface and Volume Properties
Accessible surface: 564.54	Positive charged surface: 395.49	Negative charged surface: 160.469	Volume: 305.875
Hydrophobic surface: 519.296	Hydrophilic surface: 45.244

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

search links for this molecule:

Parent related molecule:

MMs02012396
IFLAB-ZINC04071045