MMsINC Database Search


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MMsINC code: MMs02696934

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C21H19N3/c1-16-8-7-11-18(14-16)22-21-23-19-12-5-6-13-20(19)24(21)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6096 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.16247	SlogP: 5.40302	Reactive groups: 0

Topological Properties
Globularity: 0.155391	Sterimol/B1: 2.22937	Sterimol/B2: 5.67632	Sterimol/B3: 5.85252
Sterimol/B4: 6.64703	Sterimol/L: 14.1206

Surface and Volume Properties
Accessible surface: 579.969	Positive charged surface: 332.884	Negative charged surface: 247.086	Volume: 324.5
Hydrophobic surface: 545.463	Hydrophilic surface: 34.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.