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MMsINC code: MMs01821923

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(=O)C)cccc3)CC

InChI:

InChI=1/C21H18N4O3/c1-3-28-21(27)17-18-20(24-16-10-5-4-9-15(16)23-18)25(19(17)22)14-8-6-7-13(11-14)12(2)26/h4-11H,3,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.947 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.42362	SlogP: 3.5352	Reactive groups: 0

Topological Properties
Globularity: 0.0811101	Sterimol/B1: 2.17129	Sterimol/B2: 3.47986	Sterimol/B3: 4.99399
Sterimol/B4: 11.6955	Sterimol/L: 16.0846

Surface and Volume Properties
Accessible surface: 648.028	Positive charged surface: 378.47	Negative charged surface: 269.557	Volume: 349.375
Hydrophobic surface: 465.886	Hydrophilic surface: 182.142

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.