MMsINC Database Search


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MMsINC code: MMs00890783

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1n(c2N=C3N(C=CC=C3C)C(=O)c2c1)C

InChI:

InChI=1/C21H20N4O3/c1-13-5-4-10-25-18(13)23-19-16(21(25)27)11-17(24(19)2)20(26)22-12-14-6-8-15(28-3)9-7-14/h4-11H,12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8102 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -3.79546	SlogP: 3.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0291553	Sterimol/B1: 3.03299	Sterimol/B2: 4.33905	Sterimol/B3: 4.35584
Sterimol/B4: 6.11766	Sterimol/L: 19.6998

Surface and Volume Properties
Accessible surface: 648.832	Positive charged surface: 416.266	Negative charged surface: 232.566	Volume: 354.125
Hydrophobic surface: 542.934	Hydrophilic surface: 105.898

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.