MMsINC Database Search


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MMsINC code: MMs03686302

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1cc(n(C)c1NC\C(=C\c1ccccc1)\C)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-16(13-17-9-5-3-6-10-17)14-21-20-22-15-19(23(20)2)18-11-7-4-8-12-18/h3-13,15H,14H2,1-2H3,(H,21,22)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3931 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -4.96716	SlogP: 4.9617	Reactive groups: 0

Topological Properties
Globularity: 0.0801139	Sterimol/B1: 1.969	Sterimol/B2: 3.72038	Sterimol/B3: 3.89368
Sterimol/B4: 8.97163	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 573.563	Positive charged surface: 370.316	Negative charged surface: 203.247	Volume: 320.75
Hydrophobic surface: 539.998	Hydrophilic surface: 33.565

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.