MMsINC Database Search


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MMsINC code: MMs00473788

Type: Neutral
Formula: C₂₀H₂₀N₄O₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(N2N=Nc3c(cccc3)C2=O)C)cc1OC

InChI:

InChI=1/C20H20N4O6/c1-11(24-19(26)12-7-5-6-8-14(12)22-23-24)18(25)21-15-10-17(29-3)16(28-2)9-13(15)20(27)30-4/h5-11H,1-4H3,(H,21,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.856 kcal/mol

Physical Properties
Molecular Weight: 412.402 g/mol	logS: -4.56085	SlogP: 2.9721	Reactive groups: 0

Topological Properties
Globularity: 0.0648469	Sterimol/B1: 2.02714	Sterimol/B2: 4.31376	Sterimol/B3: 6.05973
Sterimol/B4: 8.19436	Sterimol/L: 18.2493

Surface and Volume Properties
Accessible surface: 679.343	Positive charged surface: 473.315	Negative charged surface: 206.027	Volume: 368.75
Hydrophobic surface: 561.99	Hydrophilic surface: 117.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.