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MMsINC code: MMs02108593

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C(=O)c1cc(C#N)c(nc1-c1ccccc1)N1CCCCC1)CC

InChI:

InChI=1/C20H21N3O2/c1-2-25-20(24)17-13-16(14-21)19(23-11-7-4-8-12-23)22-18(17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.998 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.57461	SlogP: 3.78728	Reactive groups: 0

Topological Properties
Globularity: 0.0770204	Sterimol/B1: 3.4182	Sterimol/B2: 3.48126	Sterimol/B3: 3.82677
Sterimol/B4: 9.5867	Sterimol/L: 16.3177

Surface and Volume Properties
Accessible surface: 619.322	Positive charged surface: 420.2	Negative charged surface: 197.465	Volume: 330.75
Hydrophobic surface: 496.373	Hydrophilic surface: 122.949

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

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Ions/Tautomers related molecules: no related molecules available.