MMsINC Database Search


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MMsINC code: MMs00472784

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O(C)c1cc(NC(=O)C(N2N=Nc3c(cccc3)C2=O)C(C)C)ccc1OC

InChI:

InChI=1/C20H22N4O4/c1-12(2)18(24-20(26)14-7-5-6-8-15(14)22-23-24)19(25)21-13-9-10-16(27-3)17(11-13)28-4/h5-12,18H,1-4H3,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.537 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.58266	SlogP: 3.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0860136	Sterimol/B1: 2.22441	Sterimol/B2: 3.85094	Sterimol/B3: 4.86325
Sterimol/B4: 8.59943	Sterimol/L: 17.2984

Surface and Volume Properties
Accessible surface: 650.713	Positive charged surface: 434.814	Negative charged surface: 215.899	Volume: 356
Hydrophobic surface: 540.283	Hydrophilic surface: 110.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.