MMsINC Database Search


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MMsINC code: MMs01731960

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-3-23(4-2)16-11-10-14-12-17(19(21)24)20(25-18(14)13-16)22-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H2,21,24)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2838 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.55961	SlogP: 3.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0667783	Sterimol/B1: 2.85573	Sterimol/B2: 4.29416	Sterimol/B3: 5.83653
Sterimol/B4: 6.74125	Sterimol/L: 14.6531

Surface and Volume Properties
Accessible surface: 597.005	Positive charged surface: 380.959	Negative charged surface: 216.046	Volume: 332.125
Hydrophobic surface: 433.848	Hydrophilic surface: 163.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.