MMsINC Database Search


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MMsINC code: MMs00637228

Type: Neutral
Formula: C₂₃H₂₄N₄O₄

SMILES:

O(C)c1cc(ccc1OC)CCn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3

InChI:

InChI=1/C23H24N4O4/c1-4-31-23(28)19-20-22(26-16-8-6-5-7-15(16)25-20)27(21(19)24)12-11-14-9-10-17(29-2)18(13-14)30-3/h5-10,13H,4,11-12,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.358 kcal/mol

Physical Properties
Molecular Weight: 420.469 g/mol	logS: -5.21762	SlogP: 3.86967	Reactive groups: 0

Topological Properties
Globularity: 0.0360696	Sterimol/B1: 2.1589	Sterimol/B2: 2.19897	Sterimol/B3: 5.17646
Sterimol/B4: 11.9075	Sterimol/L: 18.1178

Surface and Volume Properties
Accessible surface: 736.025	Positive charged surface: 510.336	Negative charged surface: 225.689	Volume: 400.375
Hydrophobic surface: 581.359	Hydrophilic surface: 154.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.