MMsINC Database Search


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MMsINC code: MMs01805350

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

o1c2c(ncnc2N(CCO)CCO)c2c3c(CCC3)c(nc12)CC(C)C

InChI:

InChI=1/C20H26N4O3/c1-12(2)10-15-13-4-3-5-14(13)16-17-18(27-20(16)23-15)19(22-11-21-17)24(6-8-25)7-9-26/h11-12,25-26H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.707 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -5.48167	SlogP: 2.24911	Reactive groups: 0

Topological Properties
Globularity: 0.0740466	Sterimol/B1: 2.28193	Sterimol/B2: 3.76927	Sterimol/B3: 4.35227
Sterimol/B4: 8.20738	Sterimol/L: 16.5285

Surface and Volume Properties
Accessible surface: 627.143	Positive charged surface: 498.601	Negative charged surface: 122.897	Volume: 357.875
Hydrophobic surface: 406.803	Hydrophilic surface: 220.34

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.