MMsINC Database Search


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MMsINC code: MMs01912698

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)C(COC)C

InChI:

InChI=1/C20H26N4O3/c1-12(2)9-10-24-18(21)16(20(25)27-13(3)11-26-4)17-19(24)23-15-8-6-5-7-14(15)22-17/h5-8,12-13H,9-11,21H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.582 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.98955	SlogP: 3.6709	Reactive groups: 0

Topological Properties
Globularity: 0.116078	Sterimol/B1: 2.15747	Sterimol/B2: 3.37103	Sterimol/B3: 5.76025
Sterimol/B4: 11.6046	Sterimol/L: 15.8633

Surface and Volume Properties
Accessible surface: 687.725	Positive charged surface: 483.755	Negative charged surface: 203.97	Volume: 366
Hydrophobic surface: 513.043	Hydrophilic surface: 174.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.