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MMsINC code: MMs01862914

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

o1c2c(ncnc2NCCOCCO)c2c3c(CCCC3)c(nc12)CCC

InChI:

InChI=1/C20H26N4O3/c1-2-5-15-13-6-3-4-7-14(13)16-17-18(27-20(16)24-15)19(23-12-22-17)21-8-10-26-11-9-25/h12,25H,2-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6114 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -5.6959	SlogP: 3.02301	Reactive groups: 0

Topological Properties
Globularity: 0.0406647	Sterimol/B1: 2.11638	Sterimol/B2: 3.46796	Sterimol/B3: 4.05827
Sterimol/B4: 10.4433	Sterimol/L: 17.252

Surface and Volume Properties
Accessible surface: 671.787	Positive charged surface: 545.087	Negative charged surface: 121.803	Volume: 357.625
Hydrophobic surface: 475.144	Hydrophilic surface: 196.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.