MMsINC Database Search


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MMsINC code: MMs02608038

Type: Tautomer
Formula: C₁₉H₁₉IN₄

SMILES:

Ic1cc2c(ncnc2N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C19H19IN4/c20-16-6-7-18-17(12-16)19(22-14-21-18)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.048 kcal/mol

Physical Properties
Molecular Weight: 430.293 g/mol	logS: -5.17924	SlogP: 3.823	Reactive groups: 0

Topological Properties
Globularity: 0.102177	Sterimol/B1: 2.67434	Sterimol/B2: 5.06719	Sterimol/B3: 5.85475
Sterimol/B4: 6.59688	Sterimol/L: 16.618

Surface and Volume Properties
Accessible surface: 610.58	Positive charged surface: 361.058	Negative charged surface: 245.354	Volume: 338.25
Hydrophobic surface: 533.161	Hydrophilic surface: 77.419

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:

MMs02608037
OTAVA-ZINC06162658