MMsINC Database Search


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MMsINC code: MMs02211285

Type: Tautomer
Formula: C₁₉H₂₀N₄

SMILES:

n1c(c2cc(ccc2nc1N1CCNCC1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.336 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.44845	SlogP: 3.01482	Reactive groups: 0

Topological Properties
Globularity: 0.043741	Sterimol/B1: 2.64125	Sterimol/B2: 3.1786	Sterimol/B3: 3.53395
Sterimol/B4: 9.02257	Sterimol/L: 14.1578

Surface and Volume Properties
Accessible surface: 563.805	Positive charged surface: 389.885	Negative charged surface: 166.962	Volume: 308.25
Hydrophobic surface: 490.503	Hydrophilic surface: 73.302

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

search links for this molecule:

Parent related molecule:

MMs02211284
NANOSIN-ZINC04747635