MMsINC Database Search


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MMsINC code: MMs00567457

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O(C)c1cc(Nc2n3c(nc2-c2cc(OC)c(O)cc2)C=NC=C3)ccc1OC

InChI:

InChI=1/C21H20N4O4/c1-27-16-7-5-14(11-18(16)29-3)23-21-20(24-19-12-22-8-9-25(19)21)13-4-6-15(26)17(10-13)28-2/h4-12,23,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.542 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -4.11992	SlogP: 3.8858	Reactive groups: 0

Topological Properties
Globularity: 0.143315	Sterimol/B1: 2.2283	Sterimol/B2: 5.52184	Sterimol/B3: 6.99938
Sterimol/B4: 7.43333	Sterimol/L: 16.8734

Surface and Volume Properties
Accessible surface: 661.672	Positive charged surface: 514.332	Negative charged surface: 147.34	Volume: 363.75
Hydrophobic surface: 512.473	Hydrophilic surface: 149.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.