MMsINC Database Search


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MMsINC code: MMs01812377

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

o1c2c(ncnc2NCC(O)C)c2c3c(CCCC3)c(nc12)CC(C)C

InChI:

InChI=1/C20H26N4O2/c1-11(2)8-15-13-6-4-5-7-14(13)16-17-18(26-20(16)24-15)19(23-10-22-17)21-9-12(3)25/h10-12,25H,4-9H2,1-3H3,(H,21,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0422 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -6.39569	SlogP: 3.64091	Reactive groups: 0

Topological Properties
Globularity: 0.0309661	Sterimol/B1: 2.26897	Sterimol/B2: 2.41786	Sterimol/B3: 4.04961
Sterimol/B4: 8.93632	Sterimol/L: 17.5393

Surface and Volume Properties
Accessible surface: 637.923	Positive charged surface: 483.431	Negative charged surface: 148.553	Volume: 349.625
Hydrophobic surface: 418.768	Hydrophilic surface: 219.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.