MMsINC Database Search


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MMsINC code: MMs02612589

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1nc(OC(Cc2nc3c(nc2)cccc3)c2ccccc2)nc(OC)c1

InChI:

InChI=1/C22H20N4O3/c1-27-20-13-21(28-2)26-22(25-20)29-19(15-8-4-3-5-9-15)12-16-14-23-17-10-6-7-11-18(17)24-16/h3-11,13-14,19H,12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1577 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -4.71253	SlogP: 3.89527	Reactive groups: 0

Topological Properties
Globularity: 0.267921	Sterimol/B1: 2.50307	Sterimol/B2: 6.23501	Sterimol/B3: 6.53443
Sterimol/B4: 8.15887	Sterimol/L: 16.0815

Surface and Volume Properties
Accessible surface: 650.588	Positive charged surface: 441.449	Negative charged surface: 209.139	Volume: 370.375
Hydrophobic surface: 569.545	Hydrophilic surface: 81.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.