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MMsINC code: MMs01819849

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1cc(\C=N\c2nc3c(n2CCCCC)cccc3)c(O)cc1

InChI:

InChI=1/C20H23N3O2/c1-3-4-7-12-23-18-9-6-5-8-17(18)22-20(23)21-14-15-13-16(25-2)10-11-19(15)24/h5-6,8-11,13-14,24H,3-4,7,12H2,1-2H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8507 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.47292	SlogP: 4.9577	Reactive groups: 0

Topological Properties
Globularity: 0.0311223	Sterimol/B1: 2.12981	Sterimol/B2: 2.61703	Sterimol/B3: 3.53719
Sterimol/B4: 11.8306	Sterimol/L: 17.329

Surface and Volume Properties
Accessible surface: 626.094	Positive charged surface: 439.477	Negative charged surface: 186.618	Volume: 342.375
Hydrophobic surface: 527.51	Hydrophilic surface: 98.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.