MMsINC Database Search


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MMsINC code: MMs00994351

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O=C1CN(C(N)=C1c1[nH]c2cc(ccc2n1)C)c1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C22H22N4O3/c1-12(2)29-22(28)14-5-7-15(8-6-14)26-11-18(27)19(20(26)23)21-24-16-9-4-13(3)10-17(16)25-21/h4-10,12H,11,23H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.593 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.65025	SlogP: 3.15312	Reactive groups: 1

Topological Properties
Globularity: 0.0252555	Sterimol/B1: 3.43284	Sterimol/B2: 3.60479	Sterimol/B3: 3.77822
Sterimol/B4: 6.17736	Sterimol/L: 22.0567

Surface and Volume Properties
Accessible surface: 690.799	Positive charged surface: 441.378	Negative charged surface: 249.421	Volume: 371.75
Hydrophobic surface: 493.902	Hydrophilic surface: 196.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.