MMsINC Database Search


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MMsINC code: MMs03963983

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O/c1-2-6-17(7-3-1)15-25-18-12-10-16(11-13-18)14-22-21-23-19-8-4-5-9-20(19)24-21/h1-13H,14-15H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6665 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.78896	SlogP: 5.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0224954	Sterimol/B1: 3.57606	Sterimol/B2: 3.82629	Sterimol/B3: 3.83848
Sterimol/B4: 4.04558	Sterimol/L: 21.969

Surface and Volume Properties
Accessible surface: 638.863	Positive charged surface: 373.946	Negative charged surface: 264.917	Volume: 330.875
Hydrophobic surface: 548.532	Hydrophilic surface: 90.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.