MMsINC Database Search


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MMsINC code: MMs01865535

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC

InChI:

InChI=1/C22H22N4O3/c1-5-26-21-18(11-14-8-13(2)6-7-19(14)23-21)20(25-26)24-22(27)15-9-16(28-3)12-17(10-15)29-4/h6-12H,5H2,1-4H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.111 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -6.57035	SlogP: 4.44872	Reactive groups: 0

Topological Properties
Globularity: 0.0118032	Sterimol/B1: 2.04129	Sterimol/B2: 2.47525	Sterimol/B3: 3.44026
Sterimol/B4: 10.8298	Sterimol/L: 19.149

Surface and Volume Properties
Accessible surface: 697.816	Positive charged surface: 478.457	Negative charged surface: 207.976	Volume: 373.125
Hydrophobic surface: 581.955	Hydrophilic surface: 115.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.