MMsINC Database Search


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MMsINC code: MMs01806595

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

o1c2c(ncnc2NCCOCCO)c2c3c(CCCC3)c(nc12)CC(C)C

InChI:

InChI=1/C21H28N4O3/c1-13(2)11-16-14-5-3-4-6-15(14)17-18-19(28-21(17)25-16)20(24-12-23-18)22-7-9-27-10-8-26/h12-13,26H,3-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.597 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -6.21112	SlogP: 3.26901	Reactive groups: 0

Topological Properties
Globularity: 0.0453982	Sterimol/B1: 2.08918	Sterimol/B2: 3.15165	Sterimol/B3: 4.37298
Sterimol/B4: 10.2883	Sterimol/L: 17.1714

Surface and Volume Properties
Accessible surface: 683.447	Positive charged surface: 551.734	Negative charged surface: 125.752	Volume: 375.125
Hydrophobic surface: 475.16	Hydrophilic surface: 208.287

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.