MMsINC Database Search


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MMsINC code: MMs01008414

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1cc2N=C(N=C(Nc2cc1)c1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H20N4O2/c1-3-28-18-8-9-19-20(14-18)25-21(15-4-6-17(27-2)7-5-15)26-22(24-19)16-10-12-23-13-11-16/h4-14H,3H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.536 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.04781	SlogP: 4.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0403895	Sterimol/B1: 2.66392	Sterimol/B2: 3.0235	Sterimol/B3: 4.33799
Sterimol/B4: 10.3681	Sterimol/L: 18.9788

Surface and Volume Properties
Accessible surface: 654.402	Positive charged surface: 457.485	Negative charged surface: 196.917	Volume: 361.375
Hydrophobic surface: 561.063	Hydrophilic surface: 93.339

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.