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MMsINC code: MMs03866721

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1cc(nc1-c1ccccc1N)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C20H21N3O2/c21-17-12-5-4-11-16(17)20-23-18(14-25-20)19(24)22-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,6-7,10,13,21H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6418 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.45136	SlogP: 3.67647	Reactive groups: 0

Topological Properties
Globularity: 0.0351306	Sterimol/B1: 3.56424	Sterimol/B2: 3.59236	Sterimol/B3: 4.72648
Sterimol/B4: 5.4637	Sterimol/L: 20.8337

Surface and Volume Properties
Accessible surface: 656.913	Positive charged surface: 404.712	Negative charged surface: 252.201	Volume: 334.5
Hydrophobic surface: 537.5	Hydrophilic surface: 119.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.