MMsINC Database Search


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MMsINC code: MMs01922712

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3)C1CCCCC1

InChI:

InChI=1/C20H24N4O3/c1-26-12-11-24-18(21)16(20(25)27-13-7-3-2-4-8-13)17-19(24)23-15-10-6-5-9-14(15)22-17/h5-6,9-10,13H,2-4,7-8,11-12,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6986 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -4.57406	SlogP: 3.569	Reactive groups: 0

Topological Properties
Globularity: 0.071743	Sterimol/B1: 2.20628	Sterimol/B2: 2.25437	Sterimol/B3: 5.31993
Sterimol/B4: 11.9681	Sterimol/L: 15.8942

Surface and Volume Properties
Accessible surface: 662.544	Positive charged surface: 474.709	Negative charged surface: 187.835	Volume: 353.625
Hydrophobic surface: 541.88	Hydrophilic surface: 120.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.