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MMsINC code: MMs00904324

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NCCCCC)cc1

InChI:

InChI=1/C20H23N3O2/c1-3-4-5-12-21-20(24)15-6-11-19-18(13-15)22-14-23(19)16-7-9-17(25-2)10-8-16/h6-11,13-14H,3-5,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3494 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.27838	SlogP: 3.9541	Reactive groups: 0

Topological Properties
Globularity: 0.017226	Sterimol/B1: 3.06701	Sterimol/B2: 3.18953	Sterimol/B3: 3.83865
Sterimol/B4: 7.12217	Sterimol/L: 20.1956

Surface and Volume Properties
Accessible surface: 641.893	Positive charged surface: 446.317	Negative charged surface: 195.576	Volume: 342.75
Hydrophobic surface: 538.847	Hydrophilic surface: 103.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.